N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide

C27H29N7O3 — CID 171622546

IUPACN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)c3c(Nc4cncc5[nH]ccc45)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C27H29N7O3/c1-17(2)27(37)34-13-11-33(12-14-34)19-5-3-18(4-6-19)31-26(36)24-21(8-10-30-25(24)35)32-23-16-28-15-22-20(23)7-9-29-22/h3-10,15-17,29H,11-14H2,1-2H3,(H,31,36)(H2,30,32,35)
InChIKeyKUZLLRZVLJMRNP-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.55
Rot. Bonds6

About N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide

N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide (PubChem CID 171622546) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide
PubChem CID171622546
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC NameN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)c3c(Nc4cncc5[nH]ccc45)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C27H29N7O3/c1-17(2)27(37)34-13-11-33(12-14-34)19-5-3-18(4-6-19)31-26(36)24-21(8-10-30-25(24)35)32-23-16-28-15-22-20(23)7-9-29-22/h3-10,15-17,29H,11-14H2,1-2H3,(H,31,36)(H2,30,32,35)
InChIKeyKUZLLRZVLJMRNP-UHFFFAOYSA-N
XLogP3.55
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-hydroxypropyl)-3-pyridinyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622491
4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide
CID 171622722
4-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide
CID 171622694
4-[[4-(2-methoxyethyl)-3-pyridinyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622575
N,N-dimethyl-4-[4-[[4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]piperazine-1-carboxamide
CID 171622333
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide
CID 171622477
4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 177267381
4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide
CID 171622552
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-phenylpiperidin-4-yl)amino]-1H-pyridine-3-carboxamide
CID 171622753
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055949
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622363
4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-N-(4-piperazin-1-ylphenyl)-1H-pyridine-3-carboxamide
CID 171622145

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide (CID 171622546) is N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3c(Nc4cncc5[nH]ccc45)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide?
The InChIKey is KUZLLRZVLJMRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-17(2)27(37)34-13-11-33(12-14-34)19-5-3-18(4-6-19)31-26(36)24-21(8-10-30-25(24)35)32-23-16-28-15-22-20(23)7-9-29-22/h3-10,15-17,29H,11-14H2,1-2H3,(H,31,36)(H2,30,32,35).
What are the key properties of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide?
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).