(2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate

C96H112N22O11 — CID 164969967

IUPAC(2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCCC(=O)Cc1ccc(Nc2ncc(C)c(C3=CCc4c(NC(=O)[C@@H](COC)N5CCN(C)CC5)cccc43)n2)cn1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2ccnc(C(=O)OC)c2)ncc1C)N1CCN(C)CC1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cnn(-c3ccccc3C(=O)OC)c2)ncc1C)N1CCN(C)CC1
InChIInChI=1S/C34H38N8O4.C32H39N7O3.C30H35N7O4/c1-22-18-35-34(37-23-19-36-42(20-23)29-11-6-5-8-27(29)33(44)46-4)39-31(22)26-13-12-25-24(26)9-7-10-28(25)38-32(43)30(21-45-3)41-16-14-40(2)15-17-41;1-5-24(40)17-22-9-10-23(19-33-22)35-32-34-18-21(2)30(37-32)27-12-11-26-25(27)7-6-8-28(26)36-31(41)29(20-42-4)39-15-13-38(3)14-16-39;1-19-17-32-30(33-20-10-11-31-25(16-20)29(39)41-4)35-27(19)23-9-8-22-21(23)6-5-7-24(22)34-28(38)26(18-40-3)37-14-12-36(2)13-15-37/h5-11,13,18-20,30H,12,14-17,21H2,1-4H3,(H,38,43)(H,35,37,39);6-10,12,18-19,29H,5,11,13-17,20H2,1-4H3,(H,36,41)(H,34,35,37);5-7,9-11,16-17,26H,8,12-15,18H2,1-4H3,(H,34,38)(H,31,32,33,35)/t30-;29-;26-/m111/s1
InChIKeyCZKJOWWZSFQERP-JNPUFUDNSA-N
MW1750.09 g/mol
LogP10.22
Rot. Bonds30

About (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate

(2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate (PubChem CID 164969967) has the molecular formula C96H112N22O11 and a molecular weight of 1750.09 g/mol. Its IUPAC name is (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate
PubChem CID164969967
Molecular FormulaC96H112N22O11
Molecular Weight1750.09 g/mol
Exact Mass1748.89
IUPAC Name(2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCCC(=O)Cc1ccc(Nc2ncc(C)c(C3=CCc4c(NC(=O)[C@@H](COC)N5CCN(C)CC5)cccc43)n2)cn1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2ccnc(C(=O)OC)c2)ncc1C)N1CCN(C)CC1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cnn(-c3ccccc3C(=O)OC)c2)ncc1C)N1CCN(C)CC1
InChIInChI=1S/C34H38N8O4.C32H39N7O3.C30H35N7O4/c1-22-18-35-34(37-23-19-36-42(20-23)29-11-6-5-8-27(29)33(44)46-4)39-31(22)26-13-12-25-24(26)9-7-10-28(25)38-32(43)30(21-45-3)41-16-14-40(2)15-17-41;1-5-24(40)17-22-9-10-23(19-33-22)35-32-34-18-21(2)30(37-32)27-12-11-26-25(27)7-6-8-28(26)36-31(41)29(20-42-4)39-15-13-38(3)14-16-39;1-19-17-32-30(33-20-10-11-31-25(16-20)29(39)41-4)35-27(19)23-9-8-22-21(23)6-5-7-24(22)34-28(38)26(18-40-3)37-14-12-36(2)13-15-37/h5-11,13,18-20,30H,12,14-17,21H2,1-4H3,(H,38,43)(H,35,37,39);6-10,12,18-19,29H,5,11,13-17,20H2,1-4H3,(H,36,41)(H,34,35,37);5-7,9-11,16-17,26H,8,12-15,18H2,1-4H3,(H,34,38)(H,31,32,33,35)/t30-;29-;26-/m111/s1
InChIKeyCZKJOWWZSFQERP-JNPUFUDNSA-N
XLogP10.22
TPSA361.13 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001750.09
LogP ≤ 510.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate
CID 155228657
2-(Diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxypyrimidine-4-carboxylate
CID 160597863
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
CID 163222015
methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate
CID 175200427
1-[6-[4-[3-[2-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridyl]-3-(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161524
N-[2-[2-[3-[4-[2-(2,6-dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]-3-oxo-propoxy]ethoxy]ethyl]-1-[3-methyl-5-[(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridyl]imidazole-4-carboxamide
CID 169161904
methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate
CID 165072731
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(4-phenylpyrimidin-2-yl)pyrazole-3-carboxamide;ethyl 5-methyl-2-(4-phenylpyrimidin-2-yl)pyrazole-3-carboxylate
CID 157429742
4-[3-(2-aminoacetyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;hydrazine;methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;1,1,1-trimethoxyethane
CID 158036632
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(5-phenylpyrimidin-2-yl)pyrazole-3-carboxamide;ethyl 5-methyl-1-(5-phenylpyrimidin-2-yl)pyrazole-3-carboxylate
CID 158261969
lithium;bis(4-(3-carbamoyl-2-methylanilino)-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide);methane;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid;methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(1H-1,2,4-triazol-5-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;hydroxide
CID 158367632
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(5-phenylpyrimidin-2-yl)pyrazole-3-carboxamide;ethyl 5-methyl-2-(5-phenylpyrimidin-2-yl)pyrazole-3-carboxylate
CID 158857995

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate?
The IUPAC name of (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate (CID 164969967) is (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate is CCC(=O)Cc1ccc(Nc2ncc(C)c(C3=CCc4c(NC(=O)[C@@H](COC)N5CCN(C)CC5)cccc43)n2)cn1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2ccnc(C(=O)OC)c2)ncc1C)N1CCN(C)CC1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cnn(-c3ccccc3C(=O)OC)c2)ncc1C)N1CCN(C)CC1.
What is the InChIKey of (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate?
The InChIKey is CZKJOWWZSFQERP-JNPUFUDNSA-N. The full InChI is InChI=1S/C34H38N8O4.C32H39N7O3.C30H35N7O4/c1-22-18-35-34(37-23-19-36-42(20-23)29-11-6-5-8-27(29)33(44)46-4)39-31(22)26-13-12-25-24(26)9-7-10-28(25)38-32(43)30(21-45-3)41-16-14-40(2)15-17-41;1-5-24(40)17-22-9-10-23(19-33-22)35-32-34-18-21(2)30(37-32)27-12-11-26-25(27)7-6-8-28(26)36-31(41)29(20-42-4)39-15-13-38(3)14-16-39;1-19-17-32-30(33-20-10-11-31-25(16-20)29(39)41-4)35-27(19)23-9-8-22-21(23)6-5-7-24(22)34-28(38)26(18-40-3)37-14-12-36(2)13-15-37/h5-11,13,18-20,30H,12,14-17,21H2,1-4H3,(H,38,43)(H,35,37,39);6-10,12,18-19,29H,5,11,13-17,20H2,1-4H3,(H,36,41)(H,34,35,37);5-7,9-11,16-17,26H,8,12-15,18H2,1-4H3,(H,34,38)(H,31,32,33,35)/t30-;29-;26-/m111/s1.
What are the key properties of (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate?
(2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate has a molecular weight of 1750.09 g/mol, XLogP of 10.22, 30 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methoxy-N-[1-[5-methyl-2-[[6-(2-oxobutyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-2-(4-methylpiperazin-1-yl)propanamide;methyl 2-[4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]benzoate;methyl 4-[[4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]-5-methylpyrimidin-2-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 164969967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).