[4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

C23H31N7O2 — CID 70692099

IUPAC[4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(CO)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C23H31N7O2/c1-27-7-9-29(10-8-27)22(32)20-12-17(14-28(20)2)25-23-24-13-16-11-19(15-31)30(21(16)26-23)18-5-3-4-6-18/h11-14,18,31H,3-10,15H2,1-2H3,(H,24,25,26)
InChIKeyFGBBAYDBFFBOCR-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.51
Rot. Bonds5

About [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

[4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70692099) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70692099
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name[4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(CO)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C23H31N7O2/c1-27-7-9-29(10-8-27)22(32)20-12-17(14-28(20)2)25-23-24-13-16-11-19(15-31)30(21(16)26-23)18-5-3-4-6-18/h11-14,18,31H,3-10,15H2,1-2H3,(H,24,25,26)
InChIKeyFGBBAYDBFFBOCR-UHFFFAOYSA-N
XLogP2.51
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

7-Cyclopentyl-2-({1-Methyl-5-[(4-Methylpiperazin-1-Yl)carbonyl]-1h-Pyrrol-3-Yl}amino)-7h-Pyrrolo[2,3-D]pyrimidine-6-Carboxamide
CID 57383477
(4-((S)-3-hydroxy-3-methylbutan-2-ylamino)-2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)(4-methylpiperazin-1-yl)methanone
CID 16664854
1-{1-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293815
2-(3H-imidazo[4,5-c]pyridin-3-yl)-N-(2-methoxyethyl)-7-methyl-4-((S)-1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44432187
(2-(3H-imidazo[4,5-c]pyridin-3-yl)-4-((S)-1-methoxypropan-2-ylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)(4-methylpiperazin-1-yl)methanone
CID 44432188
[4-[(7-Cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70681532
[4-[[7-Cyclopentyl-6-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70681533
[4-[[7-Cyclopentyl-6-(3-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70683642
[4-[[7-Cyclopentyl-6-(1-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70685778
[4-[[7-Cyclopentyl-6-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70689940
[4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692097
7-Cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 70692098

Frequently Asked Questions

What is the IUPAC name of [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70692099) is [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(Nc3ncc4cc(CO)n(C5CCCC5)c4n3)cn2C)CC1.
What is the InChIKey of [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FGBBAYDBFFBOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-27-7-9-29(10-8-27)22(32)20-12-17(14-28(20)2)25-23-24-13-16-11-19(15-31)30(21(16)26-23)18-5-3-4-6-18/h11-14,18,31H,3-10,15H2,1-2H3,(H,24,25,26).
What are the key properties of [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 437.55 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70692099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).