methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate

C29H33FN8O4 — CID 155228652

IUPACmethyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cnc(C(=O)OC)c(C)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C29H33FN8O4/c1-17-12-18(13-31-24(17)28(40)42-4)34-29-33-15-21(30)25(36-29)20-14-32-26-19(20)6-5-7-22(26)35-27(39)23(16-41-3)38-10-8-37(2)9-11-38/h5-7,12-15,23,32H,8-11,16H2,1-4H3,(H,35,39)(H,33,34,36)/t23-/m1/s1
InChIKeyONLCSUVQDZEDBC-HSZRJFAPSA-N
MW576.63 g/mol
LogP3.20
Rot. Bonds9

About methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate

methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate (PubChem CID 155228652) has the molecular formula C29H33FN8O4 and a molecular weight of 576.63 g/mol. Its IUPAC name is methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate
PubChem CID155228652
Molecular FormulaC29H33FN8O4
Molecular Weight576.63 g/mol
Exact Mass576.26
IUPAC Namemethyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cnc(C(=O)OC)c(C)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C29H33FN8O4/c1-17-12-18(13-31-24(17)28(40)42-4)34-29-33-15-21(30)25(36-29)20-14-32-26-19(20)6-5-7-22(26)35-27(39)23(16-41-3)38-10-8-37(2)9-11-38/h5-7,12-15,23,32H,8-11,16H2,1-4H3,(H,35,39)(H,33,34,36)/t23-/m1/s1
InChIKeyONLCSUVQDZEDBC-HSZRJFAPSA-N
XLogP3.20
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.63
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate with MolForge

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Related Compounds

N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817651
(2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 155228610
methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate
CID 155228725
N-[3-[5-fluoro-2-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817632
N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817664
(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 135240546
methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate
CID 167162321
N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
CID 135240384
(3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one
CID 161439555
(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 135240393
(2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164987388
(2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine
CID 165104253

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate (CID 155228652) is methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate is COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cnc(C(=O)OC)c(C)c4)ncc3F)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate?
The InChIKey is ONLCSUVQDZEDBC-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33FN8O4/c1-17-12-18(13-31-24(17)28(40)42-4)34-29-33-15-21(30)25(36-29)20-14-32-26-19(20)6-5-7-22(26)35-27(39)23(16-41-3)38-10-8-37(2)9-11-38/h5-7,12-15,23,32H,8-11,16H2,1-4H3,(H,35,39)(H,33,34,36)/t23-/m1/s1.
What are the key properties of methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate?
methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate has a molecular weight of 576.63 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 155228652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).