3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide

C29H30FN9O — CID 71068874

IUPAC3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(CF)cc(N3CCN(C)CC3)c2)cc1Nc1nccn1-c1ncnc2[nH]ccc12
InChIInChI=1S/C29H30FN9O/c1-19-3-4-22(35-28(40)21-13-20(17-30)14-23(15-21)38-11-9-37(2)10-12-38)16-25(19)36-29-32-7-8-39(29)27-24-5-6-31-26(24)33-18-34-27/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,32,36)(H,35,40)(H,31,33,34)
InChIKeyNHGMTEWWARHRLP-UHFFFAOYSA-N
MW539.62 g/mol
LogP4.67
Rot. Bonds7

About 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide

3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide (PubChem CID 71068874) has the molecular formula C29H30FN9O and a molecular weight of 539.62 g/mol. Its IUPAC name is 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide
PubChem CID71068874
Molecular FormulaC29H30FN9O
Molecular Weight539.62 g/mol
Exact Mass539.26
IUPAC Name3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(CF)cc(N3CCN(C)CC3)c2)cc1Nc1nccn1-c1ncnc2[nH]ccc12
InChIInChI=1S/C29H30FN9O/c1-19-3-4-22(35-28(40)21-13-20(17-30)14-23(15-21)38-11-9-37(2)10-12-38)16-25(19)36-29-32-7-8-39(29)27-24-5-6-31-26(24)33-18-34-27/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,32,36)(H,35,40)(H,31,33,34)
InChIKeyNHGMTEWWARHRLP-UHFFFAOYSA-N
XLogP4.67
TPSA107.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

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CID 70878546
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
CID 11700006
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
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
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 11592556
N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide
CID 71067042
N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 59173262
N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
CID 86759591
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 176903588
3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 44528445
3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25129395
N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 134271243

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide (CID 71068874) is 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cc(CF)cc(N3CCN(C)CC3)c2)cc1Nc1nccn1-c1ncnc2[nH]ccc12.
What is the InChIKey of 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide?
The InChIKey is NHGMTEWWARHRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9O/c1-19-3-4-22(35-28(40)21-13-20(17-30)14-23(15-21)38-11-9-37(2)10-12-38)16-25(19)36-29-32-7-8-39(29)27-24-5-6-31-26(24)33-18-34-27/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,32,36)(H,35,40)(H,31,33,34).
What are the key properties of 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide?
3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide has a molecular weight of 539.62 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 71068874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).