[4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

C20H22N4O2 — CID 134283010

IUPAC[4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3(CO)CCCC3)c12
InChIInChI=1S/C20H22N4O2/c1-13-6-2-3-7-14(13)17(26)15-10-21-18-16(15)19(23-12-22-18)24-20(11-25)8-4-5-9-20/h2-3,6-7,10,12,25H,4-5,8-9,11H2,1H3,(H2,21,22,23,24)
InChIKeyVCSVDYLJJUXCTL-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.21
Rot. Bonds5

About [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

[4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (PubChem CID 134283010) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
PubChem CID134283010
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name[4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3(CO)CCCC3)c12
InChIInChI=1S/C20H22N4O2/c1-13-6-2-3-7-14(13)17(26)15-10-21-18-16(15)19(23-12-22-18)24-20(11-25)8-4-5-9-20/h2-3,6-7,10,12,25H,4-5,8-9,11H2,1H3,(H2,21,22,23,24)
InChIKeyVCSVDYLJJUXCTL-UHFFFAOYSA-N
XLogP3.21
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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

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Related Compounds

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-(5-hydroxypentyl)-N-(2-phenylpropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 155549576
1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone
CID 49830887
(2-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183110
(4-((cis-4-aminocyclohexyl)amino)-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(o-tolyl)methanone
CID 134282822
(R)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-2-hydroxypropanamide
CID 134282870
4-(tert-butyl)-N-(cis-4((5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)benzamide
CID 134282889
(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(o-tolyl)methanone
CID 134282924
(4-(((1R,3S)-3-aminocyclopentyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(2-chlorophenyl)methanone
CID 134282929
N-((cis-4-((5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methyl)benzamide
CID 134282943
(4-((cis-4-(benzylamino)cyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(o-tolyl)methanone
CID 134282979

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (CID 134283010) is [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3(CO)CCCC3)c12.
What is the InChIKey of [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The InChIKey is VCSVDYLJJUXCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-6-2-3-7-14(13)17(26)15-10-21-18-16(15)19(23-12-22-18)24-20(11-25)8-4-5-9-20/h2-3,6-7,10,12,25H,4-5,8-9,11H2,1H3,(H2,21,22,23,24).
What are the key properties of [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
[4-[[1-(hydroxymethyl)cyclopentyl]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, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(hydroxymethyl)cyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 134283010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).