N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C34H30FN9O3 — CID 71101824

IUPACN-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCNC(=O)c1cccc(Nc2ncnc3c2ccn3C(=O)Nc2cc(NC(=O)c3cc(CF)cc(-n4cnc(C)c4)c3)ccc2C)c1
InChIInChI=1S/C34H30FN9O3/c1-20-7-8-26(41-33(46)24-11-22(16-35)12-27(14-24)43-17-21(2)39-19-43)15-29(20)42-34(47)44-10-9-28-30(37-18-38-31(28)44)40-25-6-4-5-23(13-25)32(45)36-3/h4-15,17-19H,16H2,1-3H3,(H,36,45)(H,41,46)(H,42,47)(H,37,38,40)
InChIKeySYDTWQHGXYOGJP-UHFFFAOYSA-N
MW631.67 g/mol
LogP6.14
Rot. Bonds8

About N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 71101824) has the molecular formula C34H30FN9O3 and a molecular weight of 631.67 g/mol. Its IUPAC name is N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID71101824
Molecular FormulaC34H30FN9O3
Molecular Weight631.67 g/mol
Exact Mass631.25
IUPAC NameN-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCNC(=O)c1cccc(Nc2ncnc3c2ccn3C(=O)Nc2cc(NC(=O)c3cc(CF)cc(-n4cnc(C)c4)c3)ccc2C)c1
InChIInChI=1S/C34H30FN9O3/c1-20-7-8-26(41-33(46)24-11-22(16-35)12-27(14-24)43-17-21(2)39-19-43)15-29(20)42-34(47)44-10-9-28-30(37-18-38-31(28)44)40-25-6-4-5-23(13-25)32(45)36-3/h4-15,17-19H,16H2,1-3H3,(H,36,45)(H,41,46)(H,42,47)(H,37,38,40)
InChIKeySYDTWQHGXYOGJP-UHFFFAOYSA-N
XLogP6.14
TPSA147.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

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
4-(3-cyanoanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11308170
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
[3-[[7-[methyl-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate
CID 69285215
N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11296366
4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 69038949
3-[(E)-2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68926510
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 24742867
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
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400164
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
4-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 67377493

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is CNC(=O)c1cccc(Nc2ncnc3c2ccn3C(=O)Nc2cc(NC(=O)c3cc(CF)cc(-n4cnc(C)c4)c3)ccc2C)c1.
What is the InChIKey of N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is SYDTWQHGXYOGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN9O3/c1-20-7-8-26(41-33(46)24-11-22(16-35)12-27(14-24)43-17-21(2)39-19-43)15-29(20)42-34(47)44-10-9-28-30(37-18-38-31(28)44)40-25-6-4-5-23(13-25)32(45)36-3/h4-15,17-19H,16H2,1-3H3,(H,36,45)(H,41,46)(H,42,47)(H,37,38,40).
What are the key properties of N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 631.67 g/mol, XLogP of 6.14, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(fluoromethyl)-5-(4-methylimidazol-1-yl)benzoyl]amino]-2-methylphenyl]-4-[3-(methylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71101824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).