2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine

C32H38N8S — CID 118388113

About 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine

2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388113) has the molecular formula C32H38N8S and a molecular weight of 566.78 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388113
• Molecular Formula: C32H38N8S
• Molecular Weight: 566.78 g/mol
• Exact Mass: 566.29
• IUPAC Name: 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine
• SMILES: CN(c1nc(-c2ccnc3[nH]c(-c4csc(C(C)(C)C)n4)cc23)nc2cncc(C3CC3)c12)C1CCNCC1(C)C
• InChI: InChI=1S/C32H38N8S/c1-31(2,3)30-38-24(16-41-30)22-13-20-19(9-12-35-27(20)36-22)28-37-23-15-34-14-21(18-7-8-18)26(23)29(39-28)40(6)25-10-11-33-17-32(25,4)5/h9,12-16,18,25,33H,7-8,10-11,17H2,1-6H3,(H,35,36)
• InChIKey: ZMEKOTYUOBLSBX-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.78
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine (CID 118388113) is 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine is CN(c1nc(-c2ccnc3[nH]c(-c4csc(C(C)(C)C)n4)cc23)nc2cncc(C3CC3)c12)C1CCNCC1(C)C.

What is the InChIKey of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is ZMEKOTYUOBLSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8S/c1-31(2,3)30-38-24(16-41-30)22-13-20-19(9-12-35-27(20)36-22)28-37-23-15-34-14-21(18-7-8-18)26(23)29(39-28)40(6)25-10-11-33-17-32(25,4)5/h9,12-16,18,25,33H,7-8,10-11,17H2,1-6H3,(H,35,36).

What are the key properties of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?

2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 566.78 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).