N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane

C29H45N9O — CID 178005496

About N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane

N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane (PubChem CID 178005496) has the molecular formula C29H45N9O and a molecular weight of 535.74 g/mol. Its IUPAC name is N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane.

Molecular Properties

• Compound Name: N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane
• PubChem CID: 178005496
• Molecular Formula: C29H45N9O
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.37
• IUPAC Name: N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane
• SMILES: CC.CN(C)C=O.Cc1cc2cnc(Nc3ccc(N4CCN(C5CNC5)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C24H32N8.C3H7NO.C2H6/c1-17-12-18-13-27-24(29-23(18)32(17)19-4-2-3-5-19)28-22-7-6-20(16-26-22)30-8-10-31(11-9-30)21-14-25-15-21;1-4(2)3-5;1-2/h6-7,12-13,16,19,21,25H,2-5,8-11,14-15H2,1H3,(H,26,27,28,29);3H,1-2H3;1-2H3
• InChIKey: OAHUVEFKCLDLOY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane?

The IUPAC name of N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane (CID 178005496) is N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane.

What is the SMILES notation for N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane?

The canonical SMILES for N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane is CC.CN(C)C=O.Cc1cc2cnc(Nc3ccc(N4CCN(C5CNC5)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane?

The InChIKey is OAHUVEFKCLDLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8.C3H7NO.C2H6/c1-17-12-18-13-27-24(29-23(18)32(17)19-4-2-3-5-19)28-22-7-6-20(16-26-22)30-8-10-31(11-9-30)21-14-25-15-21;1-4(2)3-5;1-2/h6-7,12-13,16,19,21,25H,2-5,8-11,14-15H2,1H3,(H,26,27,28,29);3H,1-2H3;1-2H3.

What are the key properties of N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane?

N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane has a molecular weight of 535.74 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane is sourced from PubChem (CID 178005496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).