1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol

C27H33N9O — CID 166547078

About 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol

1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol (PubChem CID 166547078) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
• PubChem CID: 166547078
• Molecular Formula: C27H33N9O
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.28
• IUPAC Name: 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
• SMILES: CC(C)c1ccc(N2CC(c3nncn3C)C2)c2cnc(Nc3ccnc(N4CCCC(O)C4)n3)cc12
• InChI: InChI=1S/C27H33N9O/c1-17(2)20-6-7-23(36-13-18(14-36)26-33-30-16-34(26)3)22-12-29-25(11-21(20)22)31-24-8-9-28-27(32-24)35-10-4-5-19(37)15-35/h6-9,11-12,16-19,37H,4-5,10,13-15H2,1-3H3,(H,28,29,31,32)
• InChIKey: RMMKDUJFGYKDLN-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?

The IUPAC name of 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol (CID 166547078) is 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.

What is the SMILES notation for 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?

The canonical SMILES for 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is CC(C)c1ccc(N2CC(c3nncn3C)C2)c2cnc(Nc3ccnc(N4CCCC(O)C4)n3)cc12.

What is the InChIKey of 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?

The InChIKey is RMMKDUJFGYKDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-17(2)20-6-7-23(36-13-18(14-36)26-33-30-16-34(26)3)22-12-29-25(11-21(20)22)31-24-8-9-28-27(32-24)35-10-4-5-19(37)15-35/h6-9,11-12,16-19,37H,4-5,10,13-15H2,1-3H3,(H,28,29,31,32).

What are the key properties of 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?

1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 499.62 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 166547078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).