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

C26H33N9O — CID 70685779

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

[4-[[7-cyclopentyl-6-(2-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70685779) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is [4-[[7-cyclopentyl-6-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 70685779
• Molecular Formula: C26H33N9O
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.28
• IUPAC Name: [4-[[7-cyclopentyl-6-(2-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5ccnn5C)n(C5CCCC5)c4n3)cn2C)CC1
• InChI: InChI=1S/C26H33N9O/c1-31-10-12-34(13-11-31)25(36)23-15-19(17-32(23)2)29-26-27-16-18-14-22(21-8-9-28-33(21)3)35(24(18)30-26)20-6-4-5-7-20/h8-9,14-17,20H,4-7,10-13H2,1-3H3,(H,27,29,30)
• InChIKey: NDJAPUTXCKBOMQ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 89.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[7-cyclopentyl-6-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70685779) is [4-[[7-cyclopentyl-6-(2-methylpyrazol-3-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-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5ccnn5C)n(C5CCCC5)c4n3)cn2C)CC1.

What is the InChIKey of [4-[[7-cyclopentyl-6-(2-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is NDJAPUTXCKBOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-31-10-12-34(13-11-31)25(36)23-15-19(17-32(23)2)29-26-27-16-18-14-22(21-8-9-28-33(21)3)35(24(18)30-26)20-6-4-5-7-20/h8-9,14-17,20H,4-7,10-13H2,1-3H3,(H,27,29,30).

What are the key properties of [4-[[7-cyclopentyl-6-(2-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?

[4-[[7-cyclopentyl-6-(2-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 487.61 g/mol, XLogP of 3.42, 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-(2-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70685779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).