5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine

C28H29N7 — CID 118388134

About 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine

5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388134) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388134
• Molecular Formula: C28H29N7
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.25
• IUPAC Name: 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
• SMILES: C[C@@H]1CNCC[C@H]1Nc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C28H29N7/c1-16-13-29-11-10-21(16)32-28-25-20(17-5-4-6-17)14-30-15-23(25)34-26(35-28)19-9-12-31-27-24(19)18-7-2-3-8-22(18)33-27/h2-3,7-9,12,14-17,21,29H,4-6,10-11,13H2,1H3,(H,31,33)(H,32,34,35)/t16-,21-/m1/s1
• InChIKey: NHCILLHNEOFMID-IIBYNOLFSA-N
• XLogP: 5.40
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine (CID 118388134) is 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine is C[C@@H]1CNCC[C@H]1Nc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C3CCC3)c12.

What is the InChIKey of 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is NHCILLHNEOFMID-IIBYNOLFSA-N. The full InChI is InChI=1S/C28H29N7/c1-16-13-29-11-10-21(16)32-28-25-20(17-5-4-6-17)14-30-15-23(25)34-26(35-28)19-9-12-31-27-24(19)18-7-2-3-8-22(18)33-27/h2-3,7-9,12,14-17,21,29H,4-6,10-11,13H2,1H3,(H,31,33)(H,32,34,35)/t16-,21-/m1/s1.

What are the key properties of 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine?

5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 463.59 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).