7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate

C59H60N12O8S — CID 91137424

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(N3CCN(C)CC3)c2)nc2ccnn12.COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1
InChIInChI=1S/C32H35N7O3.C27H25N5O5S/c1-20-24(21(2)40)7-8-26-25(20)9-10-27(26)36-32(42)29-18-28(35-30-11-12-34-39(29)30)31(41)33-19-22-5-4-6-23(17-22)38-15-13-37(3)14-16-38;1-14-17(15(2)33)4-5-19-18(14)6-7-20(19)31-26(35)22-11-21(30-24-8-9-29-32(22)24)25(34)28-12-16-10-23(38-13-16)27(36)37-3/h4-8,11-12,17-18,27H,9-10,13-16,19H2,1-3H3,(H,33,41)(H,36,42);4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,28,34)(H,31,35)/t27-;20-/m00/s1
InChIKeyJQMQIDQMRVHQLD-VQFTURSTSA-N
MW1097.27 g/mol
LogP6.78
Rot. Bonds14

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 91137424) has the molecular formula C59H60N12O8S and a molecular weight of 1097.27 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
PubChem CID91137424
Molecular FormulaC59H60N12O8S
Molecular Weight1097.27 g/mol
Exact Mass1096.44
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(N3CCN(C)CC3)c2)nc2ccnn12.COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1
InChIInChI=1S/C32H35N7O3.C27H25N5O5S/c1-20-24(21(2)40)7-8-26-25(20)9-10-27(26)36-32(42)29-18-28(35-30-11-12-34-39(29)30)31(41)33-19-22-5-4-6-23(17-22)38-15-13-37(3)14-16-38;1-14-17(15(2)33)4-5-19-18(14)6-7-20(19)31-26(35)22-11-21(30-24-8-9-29-32(22)24)25(34)28-12-16-10-23(38-13-16)27(36)37-3/h4-8,11-12,17-18,27H,9-10,13-16,19H2,1-3H3,(H,33,41)(H,36,42);4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,28,34)(H,31,35)/t27-;20-/m00/s1
InChIKeyJQMQIDQMRVHQLD-VQFTURSTSA-N
XLogP6.78
TPSA243.70 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.27
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461591
tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461845
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59462248
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462694
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[2-(1,3-thiazol-2-yl)acetyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 157743652
methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 59461351
(1S)-1-[[5-(1-benzothiophen-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461523
(1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461957
(1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462176
(1S)-4-methyl-1-[[5-(thiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462565
(1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462725
(1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59463031

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate (CID 91137424) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(N3CCN(C)CC3)c2)nc2ccnn12.COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is JQMQIDQMRVHQLD-VQFTURSTSA-N. The full InChI is InChI=1S/C32H35N7O3.C27H25N5O5S/c1-20-24(21(2)40)7-8-26-25(20)9-10-27(26)36-32(42)29-18-28(35-30-11-12-34-39(29)30)31(41)33-19-22-5-4-6-23(17-22)38-15-13-37(3)14-16-38;1-14-17(15(2)33)4-5-19-18(14)6-7-20(19)31-26(35)22-11-21(30-24-8-9-29-32(22)24)25(34)28-12-16-10-23(38-13-16)27(36)37-3/h4-8,11-12,17-18,27H,9-10,13-16,19H2,1-3H3,(H,33,41)(H,36,42);4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,28,34)(H,31,35)/t27-;20-/m00/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 1097.27 g/mol, XLogP of 6.78, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 91137424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).