N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C23H26N6 — CID 91960829

About N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 91960829) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 91960829
• Molecular Formula: C23H26N6
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.22
• IUPAC Name: N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1cc2c(Nc3ccc(-n4c(C)ccc4C)cc3)nc(N3CCCC3)nc2[nH]1
• InChI: InChI=1S/C23H26N6/c1-15-14-20-21(24-15)26-23(28-12-4-5-13-28)27-22(20)25-18-8-10-19(11-9-18)29-16(2)6-7-17(29)3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,24,25,26,27)
• InChIKey: HHGCSMKUVMHQFB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 61.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 91960829) is N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc2c(Nc3ccc(-n4c(C)ccc4C)cc3)nc(N3CCCC3)nc2[nH]1.

What is the InChIKey of N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is HHGCSMKUVMHQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-15-14-20-21(24-15)26-23(28-12-4-5-13-28)27-22(20)25-18-8-10-19(11-9-18)29-16(2)6-7-17(29)3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,24,25,26,27).

What are the key properties of N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 386.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91960829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).