4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide

C21H22ClN5O2 — CID 134282892

IUPAC4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C21H22ClN5O2/c1-23-21(29)12-6-8-13(9-7-12)27-20-17-15(10-24-19(17)25-11-26-20)18(28)14-4-2-3-5-16(14)22/h2-5,10-13H,6-9H2,1H3,(H,23,29)(H2,24,25,26,27)
InChIKeyNRGJFSPAQUDTSY-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.56
Rot. Bonds5

About 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide

4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide (PubChem CID 134282892) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
PubChem CID134282892
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C21H22ClN5O2/c1-23-21(29)12-6-8-13(9-7-12)27-20-17-15(10-24-19(17)25-11-26-20)18(28)14-4-2-3-5-16(14)22/h2-5,10-13H,6-9H2,1H3,(H,23,29)(H2,24,25,26,27)
InChIKeyNRGJFSPAQUDTSY-UHFFFAOYSA-N
XLogP3.56
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N-{5-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}-2-(4-Chlorophenyl)acetamide
CID 124219454
(4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone
CID 122164606
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 90683761
2-amino-5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
CID 153307444
JAK1-IN-38a
CID 155757100
4-[[(2R,4R)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162659181
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 52942736
(2-chlorophenyl)-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 101884433
1-[3-(4-Amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
CID 10253133
(s)-n-((3-Amino-1-(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-chlorobenzamide
CID 46838049
(S)-N-((3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-chlorobenzamide
CID 46838051
(S)-3-amino-2-(4-chlorobenzyl)-1-(4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 52941556

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide (CID 134282892) is 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.
What is the InChIKey of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?
The InChIKey is NRGJFSPAQUDTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-23-21(29)12-6-8-13(9-7-12)27-20-17-15(10-24-19(17)25-11-26-20)18(28)14-4-2-3-5-16(14)22/h2-5,10-13H,6-9H2,1H3,(H,23,29)(H2,24,25,26,27).
What are the key properties of 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?
4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 134282892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).