4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine

C30H38N8S — CID 118388761

About 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine

4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 118388761) has the molecular formula C30H38N8S and a molecular weight of 542.76 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine
• PubChem CID: 118388761
• Molecular Formula: C30H38N8S
• Molecular Weight: 542.76 g/mol
• Exact Mass: 542.29
• IUPAC Name: 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine
• SMILES: CC(C)(C)c1csc(Nc2cc(-c3nc(NC4CCNCC4(C)C)c4c(C5CCC5)cncc4n3)ccn2)n1
• InChI: InChI=1S/C30H38N8S/c1-29(2,3)23-16-39-28(36-23)37-24-13-19(9-12-33-24)26-34-21-15-32-14-20(18-7-6-8-18)25(21)27(38-26)35-22-10-11-31-17-30(22,4)5/h9,12-16,18,22,31H,6-8,10-11,17H2,1-5H3,(H,33,36,37)(H,34,35,38)
• InChIKey: OQKQKJSCYVINIB-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 100.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.76
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine?

The IUPAC name of 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine (CID 118388761) is 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine is CC(C)(C)c1csc(Nc2cc(-c3nc(NC4CCNCC4(C)C)c4c(C5CCC5)cncc4n3)ccn2)n1.

What is the InChIKey of 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine?

The InChIKey is OQKQKJSCYVINIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8S/c1-29(2,3)23-16-39-28(36-23)37-24-13-19(9-12-33-24)26-34-21-15-32-14-20(18-7-6-8-18)25(21)27(38-26)35-22-10-11-31-17-30(22,4)5/h9,12-16,18,22,31H,6-8,10-11,17H2,1-5H3,(H,33,36,37)(H,34,35,38).

What are the key properties of 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine?

4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 542.76 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118388761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).