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

C29H21ClN6O3 — CID 155756617

IUPAC4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Oc3ccncc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H21ClN6O3/c1-17(35-28-24-21(37)12-15-32-27(24)33-16-34-28)26-25(30)20-8-5-9-22(39-19-10-13-31-14-11-19)23(20)29(38)36(26)18-6-3-2-4-7-18/h2-17H,1H3,(H2,32,33,34,35,37)/t17-/m0/s1
InChIKeyJJCNPDXFJAZNIG-KRWDZBQOSA-N
MW536.98 g/mol
LogP5.64
Rot. Bonds6

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

4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756617) has the molecular formula C29H21ClN6O3 and a molecular weight of 536.98 g/mol. Its IUPAC name is 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID155756617
Molecular FormulaC29H21ClN6O3
Molecular Weight536.98 g/mol
Exact Mass536.14
IUPAC Name4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Oc3ccncc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H21ClN6O3/c1-17(35-28-24-21(37)12-15-32-27(24)33-16-34-28)26-25(30)20-8-5-9-22(39-19-10-13-31-14-11-19)23(20)29(38)36(26)18-6-3-2-4-7-18/h2-17H,1H3,(H2,32,33,34,35,37)/t17-/m0/s1
InChIKeyJJCNPDXFJAZNIG-KRWDZBQOSA-N
XLogP5.64
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-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-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756617) is 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-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-pyridin-4-yloxyisoquinolin-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-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Oc3ccncc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is JJCNPDXFJAZNIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H21ClN6O3/c1-17(35-28-24-21(37)12-15-32-27(24)33-16-34-28)26-25(30)20-8-5-9-22(39-19-10-13-31-14-11-19)23(20)29(38)36(26)18-6-3-2-4-7-18/h2-17H,1H3,(H2,32,33,34,35,37)/t17-/m0/s1.
What are the key properties of 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 536.98 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).