1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C26H33N5O — CID 162105931

About 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 162105931) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• PubChem CID: 162105931
• Molecular Formula: C26H33N5O
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.27
• IUPAC Name: 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• SMILES: Cc1cccc(NC(C(=O)CC2CCCN(c3ncnc4[nH]ccc34)C2)C2CCCC2)c1
• InChI: InChI=1S/C26H33N5O/c1-18-6-4-10-21(14-18)30-24(20-8-2-3-9-20)23(32)15-19-7-5-13-31(16-19)26-22-11-12-27-25(22)28-17-29-26/h4,6,10-12,14,17,19-20,24,30H,2-3,5,7-9,13,15-16H2,1H3,(H,27,28,29)
• InChIKey: ZFMXFQHLHFUTAF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The IUPAC name of 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 162105931) is 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

What is the SMILES notation for 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The canonical SMILES for 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is Cc1cccc(NC(C(=O)CC2CCCN(c3ncnc4[nH]ccc34)C2)C2CCCC2)c1.

What is the InChIKey of 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The InChIKey is ZFMXFQHLHFUTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-18-6-4-10-21(14-18)30-24(20-8-2-3-9-20)23(32)15-19-7-5-13-31(16-19)26-22-11-12-27-25(22)28-17-29-26/h4,6,10-12,14,17,19-20,24,30H,2-3,5,7-9,13,15-16H2,1H3,(H,27,28,29).

What are the key properties of 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 431.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 162105931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).