[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone

C24H26ClN5O3 — CID 134282948

IUPAC[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(C(=O)N4CCOCC4)CC3)c12
InChIInChI=1S/C24H26ClN5O3/c25-19-4-2-1-3-17(19)21(31)18-13-26-22-20(18)23(28-14-27-22)29-16-7-5-15(6-8-16)24(32)30-9-11-33-12-10-30/h1-4,13-16H,5-12H2,(H2,26,27,28,29)
InChIKeyWNYUKGNUAODAGR-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.67
Rot. Bonds5

About [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone

[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone (PubChem CID 134282948) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone
PubChem CID134282948
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(C(=O)N4CCOCC4)CC3)c12
InChIInChI=1S/C24H26ClN5O3/c25-19-4-2-1-3-17(19)21(31)18-13-26-22-20(18)23(28-14-27-22)29-16-7-5-15(6-8-16)24(32)30-9-11-33-12-10-30/h1-4,13-16H,5-12H2,(H2,26,27,28,29)
InChIKeyWNYUKGNUAODAGR-UHFFFAOYSA-N
XLogP3.67
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzamide
CID 118438472
2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 154640735
6-[4-(morpholin-4-ylmethyl)phenyl]-N-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 164618470
2-(4-chlorophenyl)-N-[5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylcarbonyl)pyridin-3-yl]acetamide
CID 70817645
2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
CID 70817719
2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
CID 90683737
2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
CID 90683738
N-[(1S)-1-(3-fluorophenyl)ethyl]-5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 166997641
N-[(1S)-1-(3-fluorophenyl)ethyl]-5-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 169551913
N-[(1S)-1-(3-fluorophenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 169551915
US10961247, Ex. No. 68
CID 141724900
N-[(1R,3S)-3-[[2-(5-acetyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
CID 68102198

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone (CID 134282948) is [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone is O=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(C(=O)N4CCOCC4)CC3)c12.
What is the InChIKey of [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone?
The InChIKey is WNYUKGNUAODAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c25-19-4-2-1-3-17(19)21(31)18-13-26-22-20(18)23(28-14-27-22)29-16-7-5-15(6-8-16)24(32)30-9-11-33-12-10-30/h1-4,13-16H,5-12H2,(H2,26,27,28,29).
What are the key properties of [4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone?
[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-morpholin-4-ylmethanone has a molecular weight of 467.96 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]cyclohexyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134282948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).