6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide

C24H34N6O3 — CID 139297417

About 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide

6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide (PubChem CID 139297417) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
• PubChem CID: 139297417
• Molecular Formula: C24H34N6O3
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.27
• IUPAC Name: 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
• SMILES: CCCC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCC4=C(C=CCC4)C3)ncn2)C1
• InChI: InChI=1S/C24H34N6O3/c1-2-5-23(32)30-13-19(14-30)28-22-10-21(26-16-27-22)24(33)25-11-20(31)15-29-9-8-17-6-3-4-7-18(17)12-29/h4,7,10,16,19-20,31H,2-3,5-6,8-9,11-15H2,1H3,(H,25,33)(H,26,27,28)/t20-/m0/s1
• InChIKey: BQTGHTDGPVXAFA-FQEVSTJZSA-N
• XLogP: 1.34
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide (CID 139297417) is 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide is CCCC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCC4=C(C=CCC4)C3)ncn2)C1.

What is the InChIKey of 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?

The InChIKey is BQTGHTDGPVXAFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-2-5-23(32)30-13-19(14-30)28-22-10-21(26-16-27-22)24(33)25-11-20(31)15-29-9-8-17-6-3-4-7-18(17)12-29/h4,7,10,16,19-20,31H,2-3,5-6,8-9,11-15H2,1H3,(H,25,33)(H,26,27,28)/t20-/m0/s1.

What are the key properties of 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?

6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 139297417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).