4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

C27H30N8O — CID 155709284

About 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 155709284) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
• PubChem CID: 155709284
• Molecular Formula: C27H30N8O
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.25
• IUPAC Name: 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
• SMILES: CC(C)(C)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)ccc1C#N
• InChI: InChI=1S/C27H30N8O/c1-27(2,3)23-17(13-28)5-9-22(33-23)34-24-21(25(36)31-19-7-8-19)15-30-26(35-24)32-20-6-4-18-14-29-11-10-16(18)12-20/h4-6,9,12,15,19,29H,7-8,10-11,14H2,1-3H3,(H,31,36)(H2,30,32,33,34,35)
• InChIKey: KANJPFJOEDUVRN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 127.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

The IUPAC name of 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 155709284) is 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is CC(C)(C)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)ccc1C#N.

What is the InChIKey of 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

The InChIKey is KANJPFJOEDUVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-27(2,3)23-17(13-28)5-9-22(33-23)34-24-21(25(36)31-19-7-8-19)15-30-26(35-24)32-20-6-4-18-14-29-11-10-16(18)12-20/h4-6,9,12,15,19,29H,7-8,10-11,14H2,1-3H3,(H,31,36)(H2,30,32,33,34,35).

What are the key properties of 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 155709284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).