2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

C25H22N6O3 — CID 90683602

IUPAC2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCOc1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)ccc1C#N
InChIInChI=1S/C25H22N6O3/c1-15(2)31-13-21(20-12-28-14-29-25(20)31)24(33)18-8-19(11-27-10-18)30-23(32)7-16-4-5-17(9-26)22(6-16)34-3/h4-6,8,10-15H,7H2,1-3H3,(H,30,32)
InChIKeyWTWZRNAXLAHVQP-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.70
Rot. Bonds7

About 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 90683602) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID90683602
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCOc1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)ccc1C#N
InChIInChI=1S/C25H22N6O3/c1-15(2)31-13-21(20-12-28-14-29-25(20)31)24(33)18-8-19(11-27-10-18)30-23(32)7-16-4-5-17(9-26)22(6-16)34-3/h4-6,8,10-15H,7H2,1-3H3,(H,30,32)
InChIKeyWTWZRNAXLAHVQP-UHFFFAOYSA-N
XLogP3.70
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
7-(2,2-Dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10004326
N-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10154537
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10156251
3-cyano-N-(3-(3-methoxyphenyl)-6-(piperidine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-yl)benzamide
CID 52949423
US9670201, 110 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-methoxybenzamide
CID 118977846
4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753449
4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753457
4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753459
N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
CID 146271378
N-[2-[[3-(3,5-dimethoxybenzoyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
CID 146271566

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 90683602) is 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is COc1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)ccc1C#N.
What is the InChIKey of 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is WTWZRNAXLAHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-15(2)31-13-21(20-12-28-14-29-25(20)31)24(33)18-8-19(11-27-10-18)30-23(32)7-16-4-5-17(9-26)22(6-16)34-3/h4-6,8,10-15H,7H2,1-3H3,(H,30,32).
What are the key properties of 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 454.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90683602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).