[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

C22H29N7O — CID 70681532

IUPAC[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4ccn(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C22H29N7O/c1-26-9-11-28(12-10-26)21(30)19-13-17(15-27(19)2)24-22-23-14-16-7-8-29(20(16)25-22)18-5-3-4-6-18/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,23,24,25)
InChIKeyCGEOTWGXFRJZLW-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.02
Rot. Bonds4

About [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70681532) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70681532
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4ccn(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C22H29N7O/c1-26-9-11-28(12-10-26)21(30)19-13-17(15-27(19)2)24-22-23-14-16-7-8-29(20(16)25-22)18-5-3-4-6-18/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,23,24,25)
InChIKeyCGEOTWGXFRJZLW-UHFFFAOYSA-N
XLogP3.02
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70681532) is [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(Nc3ncc4ccn(C5CCCC5)c4n3)cn2C)CC1.
What is the InChIKey of [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CGEOTWGXFRJZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-26-9-11-28(12-10-26)21(30)19-13-17(15-27(19)2)24-22-23-14-16-7-8-29(20(16)25-22)18-5-3-4-6-18/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,23,24,25).
What are the key properties of [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 407.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70681532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).