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

C24H34N8O — CID 70681533

IUPAC[4-[[7-cyclopentyl-6-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCNCc1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1
InChIInChI=1S/C24H34N8O/c1-25-15-20-12-17-14-26-24(28-22(17)32(20)19-6-4-5-7-19)27-18-13-21(30(3)16-18)23(33)31-10-8-29(2)9-11-31/h12-14,16,19,25H,4-11,15H2,1-3H3,(H,26,27,28)
InChIKeyVCLDLBGMMXCQJL-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.74
Rot. Bonds6

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

[4-[[7-cyclopentyl-6-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70681533) has the molecular formula C24H34N8O and a molecular weight of 450.59 g/mol. Its IUPAC name is [4-[[7-cyclopentyl-6-(methylaminomethyl)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-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70681533
Molecular FormulaC24H34N8O
Molecular Weight450.59 g/mol
Exact Mass450.29
IUPAC Name[4-[[7-cyclopentyl-6-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCNCc1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1
InChIInChI=1S/C24H34N8O/c1-25-15-20-12-17-14-26-24(28-22(17)32(20)19-6-4-5-7-19)27-18-13-21(30(3)16-18)23(33)31-10-8-29(2)9-11-31/h12-14,16,19,25H,4-11,15H2,1-3H3,(H,26,27,28)
InChIKeyVCLDLBGMMXCQJL-UHFFFAOYSA-N
XLogP2.74
TPSA83.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[7-cyclopentyl-6-(methylaminomethyl)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-(methylaminomethyl)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-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70681533) is [4-[[7-cyclopentyl-6-(methylaminomethyl)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-(methylaminomethyl)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-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is CNCc1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1.
What is the InChIKey of [4-[[7-cyclopentyl-6-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VCLDLBGMMXCQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O/c1-25-15-20-12-17-14-26-24(28-22(17)32(20)19-6-4-5-7-19)27-18-13-21(30(3)16-18)23(33)31-10-8-29(2)9-11-31/h12-14,16,19,25H,4-11,15H2,1-3H3,(H,26,27,28).
What are the key properties of [4-[[7-cyclopentyl-6-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[[7-cyclopentyl-6-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 450.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-cyclopentyl-6-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70681533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).