N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide

C25H29BrN6O4 — CID 161353301

About N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide

N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide (PubChem CID 161353301) has the molecular formula C25H29BrN6O4 and a molecular weight of 557.45 g/mol. Its IUPAC name is N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide
• PubChem CID: 161353301
• Molecular Formula: C25H29BrN6O4
• Molecular Weight: 557.45 g/mol
• Exact Mass: 556.14
• IUPAC Name: N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide
• SMILES: O=C(NC[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Br)C1)c1cc(NC2CCC2)ncn1
• InChI: InChI=1S/C25H29BrN6O4/c26-24-20-6-7-32(11-16(20)4-5-22(24)35-13-19-10-27-15-36-19)12-18(33)9-28-25(34)21-8-23(30-14-29-21)31-17-2-1-3-17/h4-5,8,10,14-15,17-18,33H,1-3,6-7,9,11-13H2,(H,28,34)(H,29,30,31)/t18-/m0/s1
• InChIKey: MGBOGDZCOOQASW-SFHVURJKSA-N
• XLogP: 2.92
• TPSA: 125.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide (CID 161353301) is N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Br)C1)c1cc(NC2CCC2)ncn1.

What is the InChIKey of N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide?

The InChIKey is MGBOGDZCOOQASW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29BrN6O4/c26-24-20-6-7-32(11-16(20)4-5-22(24)35-13-19-10-27-15-36-19)12-18(33)9-28-25(34)21-8-23(30-14-29-21)31-17-2-1-3-17/h4-5,8,10,14-15,17-18,33H,1-3,6-7,9,11-13H2,(H,28,34)(H,29,30,31)/t18-/m0/s1.

What are the key properties of N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide?

N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide has a molecular weight of 557.45 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[5-bromo-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(cyclobutylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 161353301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).