N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

C28H35N7O2 — CID 142557419

About N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 142557419) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
• PubChem CID: 142557419
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
• SMILES: CC(C)(O)C(C)(C)c1cc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)ccn1
• InChI: InChI=1S/C28H35N7O2/c1-27(2,28(3,4)37)23-14-21(10-12-30-23)32-24-22(25(36)33-19-7-8-19)16-31-26(35-24)34-20-6-5-18-15-29-11-9-17(18)13-20/h5-6,10,12-14,16,19,29,37H,7-9,11,15H2,1-4H3,(H,33,36)(H2,30,31,32,34,35)
• InChIKey: OLHWJPVXYKYZRX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 124.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 142557419) is N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

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

The canonical SMILES for N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is CC(C)(O)C(C)(C)c1cc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)ccn1.

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

The InChIKey is OLHWJPVXYKYZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-27(2,28(3,4)37)23-14-21(10-12-30-23)32-24-22(25(36)33-19-7-8-19)16-31-26(35-24)34-20-6-5-18-15-29-11-9-17(18)13-20/h5-6,10,12-14,16,19,29,37H,7-9,11,15H2,1-4H3,(H,33,36)(H2,30,31,32,34,35).

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

N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 501.64 g/mol, XLogP of 3.95, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 142557419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).