4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C33H33FN8O2 — CID 11410776

IUPAC4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)n1ccc2c(Nc3cccc(F)c3)ncnc21
InChIInChI=1S/C33H33FN8O2/c1-22-6-11-27(38-32(43)24-9-7-23(8-10-24)20-41-16-14-40(2)15-17-41)19-29(22)39-33(44)42-13-12-28-30(35-21-36-31(28)42)37-26-5-3-4-25(34)18-26/h3-13,18-19,21H,14-17,20H2,1-2H3,(H,38,43)(H,39,44)(H,35,36,37)
InChIKeySQFOGKADMIALOQ-UHFFFAOYSA-N
MW592.68 g/mol
LogP5.70
Rot. Bonds7

About 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11410776) has the molecular formula C33H33FN8O2 and a molecular weight of 592.68 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID11410776
Molecular FormulaC33H33FN8O2
Molecular Weight592.68 g/mol
Exact Mass592.27
IUPAC Name4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)n1ccc2c(Nc3cccc(F)c3)ncnc21
InChIInChI=1S/C33H33FN8O2/c1-22-6-11-27(38-32(43)24-9-7-23(8-10-24)20-41-16-14-40(2)15-17-41)19-29(22)39-33(44)42-13-12-28-30(35-21-36-31(28)42)37-26-5-3-4-25(34)18-26/h3-13,18-19,21H,14-17,20H2,1-2H3,(H,38,43)(H,39,44)(H,35,36,37)
InChIKeySQFOGKADMIALOQ-UHFFFAOYSA-N
XLogP5.70
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 71101824
4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11411029
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 18422103
N-(3-fluorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 674229
N-[3-[(3-ethenyl-4-pyridin-3-yl-2-pyridinyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 123822024
N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524357
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
N-[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]dibenzofuran-4-carboxamide
CID 70203797
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide
CID 143003623

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11410776) is 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)n1ccc2c(Nc3cccc(F)c3)ncnc21.
What is the InChIKey of 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is SQFOGKADMIALOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2/c1-22-6-11-27(38-32(43)24-9-7-23(8-10-24)20-41-16-14-40(2)15-17-41)19-29(22)39-33(44)42-13-12-28-30(35-21-36-31(28)42)37-26-5-3-4-25(34)18-26/h3-13,18-19,21H,14-17,20H2,1-2H3,(H,38,43)(H,39,44)(H,35,36,37).
What are the key properties of 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 592.68 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11410776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).