6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine

C28H32FN7 — CID 155147004

About 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine

6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155147004) has the molecular formula C28H32FN7 and a molecular weight of 485.61 g/mol. Its IUPAC name is 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155147004
• Molecular Formula: C28H32FN7
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.27
• IUPAC Name: 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CC(C)c1cccc(-n2c(C3CC3)c(F)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)n1
• InChI: InChI=1S/C28H32FN7/c1-18(2)23-5-4-6-24(32-23)36-26(19-7-8-19)25(29)22-17-30-28(33-27(22)36)31-20-9-11-21(12-10-20)35-15-13-34(3)14-16-35/h4-6,9-12,17-19H,7-8,13-16H2,1-3H3,(H,30,31,33)
• InChIKey: YIWLECVJGWOZSQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 155147004) is 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine is CC(C)c1cccc(-n2c(C3CC3)c(F)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)n1.

What is the InChIKey of 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is YIWLECVJGWOZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7/c1-18(2)23-5-4-6-24(32-23)36-26(19-7-8-19)25(29)22-17-30-28(33-27(22)36)31-20-9-11-21(12-10-20)35-15-13-34(3)14-16-35/h4-6,9-12,17-19H,7-8,13-16H2,1-3H3,(H,30,31,33).

What are the key properties of 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine?

6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 485.61 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(6-propan-2-yl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155147004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).