5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine

C30H31FN8 — CID 118388260

About 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine

5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388260) has the molecular formula C30H31FN8 and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388260
• Molecular Formula: C30H31FN8
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.27
• IUPAC Name: 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: Cc1cnc(F)c(-c2cc3c(-c4nc(NC5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)c1
• InChI: InChI=1S/C30H31FN8/c1-16-10-20(26(31)35-12-16)22-11-19-18(6-9-34-27(19)36-22)28-37-23-14-33-13-21(17-4-5-17)25(23)29(39-28)38-24-7-8-32-15-30(24,2)3/h6,9-14,17,24,32H,4-5,7-8,15H2,1-3H3,(H,34,36)(H,37,38,39)
• InChIKey: NKJLQKAFUXOXCC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388260) is 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is Cc1cnc(F)c(-c2cc3c(-c4nc(NC5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)c1.

What is the InChIKey of 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is NKJLQKAFUXOXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8/c1-16-10-20(26(31)35-12-16)22-11-19-18(6-9-34-27(19)36-22)28-37-23-14-33-13-21(17-4-5-17)25(23)29(39-28)38-24-7-8-32-15-30(24,2)3/h6,9-14,17,24,32H,4-5,7-8,15H2,1-3H3,(H,34,36)(H,37,38,39).

What are the key properties of 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 522.63 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-(2-fluoro-5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).