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

C30H31FN8 — CID 118224980

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

[5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine (PubChem CID 118224980) has the molecular formula C30H31FN8 and a molecular weight of 522.63 g/mol. Its IUPAC name is [5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine.

Molecular Properties

• Compound Name: [5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine
• PubChem CID: 118224980
• Molecular Formula: C30H31FN8
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.27
• IUPAC Name: [5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine
• SMILES: CC1(C)CNCCC1C(N)c1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12
• InChI: InChI=1S/C30H31FN8/c1-30(2)15-33-10-8-20(30)25(32)27-24-19(16-5-6-16)13-34-14-23(24)38-29(39-27)17-7-11-36-28-18(17)12-22(37-28)26-21(31)4-3-9-35-26/h3-4,7,9,11-14,16,20,25,33H,5-6,8,10,15,32H2,1-2H3,(H,36,37)
• InChIKey: RUCHRCDUBISTGO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 118.29 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	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine (CID 118224980) is [5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine.

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

The canonical SMILES for [5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine is CC1(C)CNCCC1C(N)c1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12.

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

The InChIKey is RUCHRCDUBISTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8/c1-30(2)15-33-10-8-20(30)25(32)27-24-19(16-5-6-16)13-34-14-23(24)38-29(39-27)17-7-11-36-28-18(17)12-22(37-28)26-21(31)4-3-9-35-26/h3-4,7,9,11-14,16,20,25,33H,5-6,8,10,15,32H2,1-2H3,(H,36,37).

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

[5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine has a molecular weight of 522.63 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine is sourced from PubChem (CID 118224980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).