5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C29H31N9 — CID 123297495

About 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 123297495) has the molecular formula C29H31N9 and a molecular weight of 505.63 g/mol. Its IUPAC name is 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 123297495
• Molecular Formula: C29H31N9
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.27
• IUPAC Name: 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: C#Cc1ccnn1C=CNc1cc(-c2nc(NC3CCNCC3(C)C)c3c(C4CC4)cncc3n2)ccn1
• InChI: InChI=1S/C29H31N9/c1-4-21-8-12-34-38(21)14-13-33-25-15-20(7-11-32-25)27-35-23-17-31-16-22(19-5-6-19)26(23)28(37-27)36-24-9-10-30-18-29(24,2)3/h1,7-8,11-17,19,24,30H,5-6,9-10,18H2,2-3H3,(H,32,33)(H,35,36,37)
• InChIKey: FJKKOAUQVCMNEY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 105.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 123297495) is 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is C#Cc1ccnn1C=CNc1cc(-c2nc(NC3CCNCC3(C)C)c3c(C4CC4)cncc3n2)ccn1.

What is the InChIKey of 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is FJKKOAUQVCMNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9/c1-4-21-8-12-34-38(21)14-13-33-25-15-20(7-11-32-25)27-35-23-17-31-16-22(19-5-6-19)26(23)28(37-27)36-24-9-10-30-18-29(24,2)3/h1,7-8,11-17,19,24,30H,5-6,9-10,18H2,2-3H3,(H,32,33)(H,35,36,37).

What are the key properties of 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 505.63 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 123297495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).