N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

C28H36ClN7O6 — CID 162458197

About N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (PubChem CID 162458197) has the molecular formula C28H36ClN7O6 and a molecular weight of 602.09 g/mol. Its IUPAC name is N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• PubChem CID: 162458197
• Molecular Formula: C28H36ClN7O6
• Molecular Weight: 602.09 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• SMILES: COCCN(C)c1nc(NC2COC2)cc(C(=O)NCC(O)CN2CCc3c(ccc(OCc4cnco4)c3Cl)C2)n1
• InChI: InChI=1S/C28H36ClN7O6/c1-35(7-8-39-2)28-33-23(9-25(34-28)32-19-14-40-15-19)27(38)31-10-20(37)13-36-6-5-22-18(12-36)3-4-24(26(22)29)41-16-21-11-30-17-42-21/h3-4,9,11,17,19-20,37H,5-8,10,12-16H2,1-2H3,(H,31,38)(H,32,33,34)
• InChIKey: LKYJUWRWQGKFBC-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 147.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.09
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The IUPAC name of N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (CID 162458197) is N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The canonical SMILES for N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is COCCN(C)c1nc(NC2COC2)cc(C(=O)NCC(O)CN2CCc3c(ccc(OCc4cnco4)c3Cl)C2)n1.

What is the InChIKey of N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The InChIKey is LKYJUWRWQGKFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O6/c1-35(7-8-39-2)28-33-23(9-25(34-28)32-19-14-40-15-19)27(38)31-10-20(37)13-36-6-5-22-18(12-36)3-4-24(26(22)29)41-16-21-11-30-17-42-21/h3-4,9,11,17,19-20,37H,5-8,10,12-16H2,1-2H3,(H,31,38)(H,32,33,34).

What are the key properties of N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide has a molecular weight of 602.09 g/mol, XLogP of 1.74, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[2-methoxyethyl(methyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 162458197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).