[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

C25H30N8O2 — CID 70689940

IUPAC[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
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnco5)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C25H30N8O2/c1-30-7-9-32(10-8-30)24(34)21-12-18(15-31(21)2)28-25-27-13-17-11-20(22-14-26-16-35-22)33(23(17)29-25)19-5-3-4-6-19/h11-16,19H,3-10H2,1-2H3,(H,27,28,29)
InChIKeyPSWIPMICOQJHRP-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.67
Rot. Bonds5

About [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

[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 (PubChem CID 70689940) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70689940
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name[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
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnco5)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C25H30N8O2/c1-30-7-9-32(10-8-30)24(34)21-12-18(15-31(21)2)28-25-27-13-17-11-20(22-14-26-16-35-22)33(23(17)29-25)19-5-3-4-6-19/h11-16,19H,3-10H2,1-2H3,(H,27,28,29)
InChIKeyPSWIPMICOQJHRP-UHFFFAOYSA-N
XLogP3.67
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnco5)n(C5CCCC5)c4n3)cn2C)CC1.
What is the InChIKey of [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?
The InChIKey is PSWIPMICOQJHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-30-7-9-32(10-8-30)24(34)21-12-18(15-31(21)2)28-25-27-13-17-11-20(22-14-26-16-35-22)33(23(17)29-25)19-5-3-4-6-19/h11-16,19H,3-10H2,1-2H3,(H,27,28,29).
What are the key properties of [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?
[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 has a molecular weight of 474.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70689940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).