5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine

C29H35N7 — CID 144934749

About 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine

5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 144934749) has the molecular formula C29H35N7 and a molecular weight of 481.65 g/mol. Its IUPAC name is 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 144934749
• Molecular Formula: C29H35N7
• Molecular Weight: 481.65 g/mol
• Exact Mass: 481.30
• IUPAC Name: 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC1(C)CNCCC1Nc1nc(-c2ccnc(NC3=CC=CCC3)c2)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C29H35N7/c1-29(2)18-30-13-12-24(29)35-28-26-22(19-7-6-8-19)16-31-17-23(26)34-27(36-28)20-11-14-32-25(15-20)33-21-9-4-3-5-10-21/h3-4,9,11,14-17,19,24,30H,5-8,10,12-13,18H2,1-2H3,(H,32,33)(H,34,35,36)
• InChIKey: QHTNPOCTCGKHTH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 87.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine (CID 144934749) is 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine is CC1(C)CNCCC1Nc1nc(-c2ccnc(NC3=CC=CCC3)c2)nc2cncc(C3CCC3)c12.

What is the InChIKey of 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is QHTNPOCTCGKHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7/c1-29(2)18-30-13-12-24(29)35-28-26-22(19-7-6-8-19)16-31-17-23(26)34-27(36-28)20-11-14-32-25(15-20)33-21-9-4-3-5-10-21/h3-4,9,11,14-17,19,24,30H,5-8,10,12-13,18H2,1-2H3,(H,32,33)(H,34,35,36).

What are the key properties of 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine?

5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 481.65 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 144934749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).