[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

C20H22N4O2 — CID 134283012

IUPAC[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(O)CC3)c12
InChIInChI=1S/C20H22N4O2/c1-12-4-2-3-5-15(12)18(26)16-10-21-19-17(16)20(23-11-22-19)24-13-6-8-14(25)9-7-13/h2-5,10-11,13-14,25H,6-9H2,1H3,(H2,21,22,23,24)
InChIKeyARAKOYZXTAYFQK-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.21
Rot. Bonds4

About [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (PubChem CID 134283012) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
PubChem CID134283012
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(O)CC3)c12
InChIInChI=1S/C20H22N4O2/c1-12-4-2-3-5-15(12)18(26)16-10-21-19-17(16)20(23-11-22-19)24-13-6-8-14(25)9-7-13/h2-5,10-11,13-14,25H,6-9H2,1H3,(H2,21,22,23,24)
InChIKeyARAKOYZXTAYFQK-UHFFFAOYSA-N
XLogP3.21
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone with MolForge

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Related Compounds

Slv320
CID 9953065
6-[(4-hydroxycyclohexyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide
CID 66888945
US11001586, Example 71
CID 146403030
5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 164782595
4-[4-(2-hydroxyethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 118720255
1-(4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)ethanone
CID 45267446
4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 58008851
4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 58009121
2-amino-8-(4-hydroxycyclohexyl)-4-methyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 59259001
US11001586, Example 89
CID 146402945
US11001586, Example 81
CID 146402969
US20250122202, Example 42
CID 175868409

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (CID 134283012) is [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(O)CC3)c12.
What is the InChIKey of [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The InChIKey is ARAKOYZXTAYFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12-4-2-3-5-15(12)18(26)16-10-21-19-17(16)20(23-11-22-19)24-13-6-8-14(25)9-7-13/h2-5,10-11,13-14,25H,6-9H2,1H3,(H2,21,22,23,24).
What are the key properties of [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone has a molecular weight of 350.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 134283012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).