4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

C30H21ClN8O2 — CID 155756767

About 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756767) has the molecular formula C30H21ClN8O2 and a molecular weight of 561.01 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 155756767
• Molecular Formula: C30H21ClN8O2
• Molecular Weight: 561.01 g/mol
• Exact Mass: 560.15
• IUPAC Name: 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• SMILES: C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc4ncnn4c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H21ClN8O2/c1-17(37-29-25-22(40)12-13-32-28(25)34-15-35-29)27-26(31)21-9-5-8-20(18-10-11-23-33-16-36-38(23)14-18)24(21)30(41)39(27)19-6-3-2-4-7-19/h2-17H,1H3,(H2,32,34,35,37,40)/t17-/m0/s1
• InChIKey: LPSSHAYDEKDFIH-KRWDZBQOSA-N
• XLogP: 5.16
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.01
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

The IUPAC name of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756767) is 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

The canonical SMILES for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc4ncnn4c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

The InChIKey is LPSSHAYDEKDFIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H21ClN8O2/c1-17(37-29-25-22(40)12-13-32-28(25)34-15-35-29)27-26(31)21-9-5-8-20(18-10-11-23-33-16-36-38(23)14-18)24(21)30(41)39(27)19-6-3-2-4-7-19/h2-17H,1H3,(H2,32,34,35,37,40)/t17-/m0/s1.

What are the key properties of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 561.01 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).