N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide

C27H22N6O2 — CID 58327733

IUPACN-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)Nc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc1
InChIInChI=1S/C27H22N6O2/c34-23(13-8-18-5-4-14-28-15-18)32-20-9-11-21(12-10-20)33-27-24-22(16-29-26(24)30-17-31-27)25(35)19-6-2-1-3-7-19/h1-7,9-12,14-17H,8,13H2,(H,32,34)(H2,29,30,31,33)
InChIKeyNOGQDUJPMSAWDE-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.90
Rot. Bonds8

About N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide

N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide (PubChem CID 58327733) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide
PubChem CID58327733
Molecular FormulaC27H22N6O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC NameN-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)Nc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc1
InChIInChI=1S/C27H22N6O2/c34-23(13-8-18-5-4-14-28-15-18)32-20-9-11-21(12-10-20)33-27-24-22(16-29-26(24)30-17-31-27)25(35)19-6-2-1-3-7-19/h1-7,9-12,14-17H,8,13H2,(H,32,34)(H2,29,30,31,33)
InChIKeyNOGQDUJPMSAWDE-UHFFFAOYSA-N
XLogP4.90
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567
4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 177257040
2-[4-(3-pyridin-3-ylpropanoylamino)phenyl]acetic acid
CID 43358510
N-(4-iodophenyl)-3-pyridin-3-ylpropanamide
CID 9206675
3-pyridin-3-yl-1-[4-(quinazolin-4-ylamino)phenyl]propan-1-one
CID 174799439
N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-4-chlorobenzamide;N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-chloro-5-fluorobenzamide;N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-chloropyridine-4-carboxamide;N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-(1-methylindol-3-yl)acetamide
CID 158288235
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-pyridin-3-ylpropanamide
CID 37294420
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
N-(6-anilino-3-pyridinyl)-3-phenylpropanamide
CID 113016040
N-(3-acetylphenyl)-3-pyridin-3-ylpropanamide
CID 9209643
N-methyl-2-(3-pyridin-3-ylpropanoylamino)benzamide
CID 34754830

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide (CID 58327733) is N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)Nc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc1.
What is the InChIKey of N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide?
The InChIKey is NOGQDUJPMSAWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2/c34-23(13-8-18-5-4-14-28-15-18)32-20-9-11-21(12-10-20)33-27-24-22(16-29-26(24)30-17-31-27)25(35)19-6-2-1-3-7-19/h1-7,9-12,14-17H,8,13H2,(H,32,34)(H2,29,30,31,33).
What are the key properties of N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide?
N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide has a molecular weight of 462.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 58327733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).