N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C30H32N8 — CID 25242410

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25242410) has the molecular formula C30H32N8 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 25242410
• Molecular Formula: C30H32N8
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.27
• IUPAC Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1nc2cccc(C#Cc3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc4[nH]ccc34)c2n1C(C)C
• InChI: InChI=1S/C30H32N8/c1-20(2)38-21(3)32-27-7-5-6-22(28(27)38)8-13-26-25-14-15-31-29(25)35-30(34-26)33-23-9-11-24(12-10-23)37-18-16-36(4)17-19-37/h5-7,9-12,14-15,20H,16-19H2,1-4H3,(H2,31,33,34,35)
• InChIKey: XUVSCJCVZZRDGQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 77.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25242410) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc2cccc(C#Cc3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc4[nH]ccc34)c2n1C(C)C.

What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is XUVSCJCVZZRDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8/c1-20(2)38-21(3)32-27-7-5-6-22(28(27)38)8-13-26-25-14-15-31-29(25)35-30(34-26)33-23-9-11-24(12-10-23)37-18-16-36(4)17-19-37/h5-7,9-12,14-15,20H,16-19H2,1-4H3,(H2,31,33,34,35).

What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 504.64 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25242410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).