2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one

C31H26FN7O2 — CID 134445872

IUPAC2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one
SMILESCOc1ccc(Cn2ccc(=O)c3c(NC(C)c4nc5ccc(F)cc5cc4-c4ccccn4)nc(N)nc32)cc1
InChIInChI=1S/C31H26FN7O2/c1-18(28-23(25-5-3-4-13-34-25)16-20-15-21(32)8-11-24(20)36-28)35-29-27-26(40)12-14-39(30(27)38-31(33)37-29)17-19-6-9-22(41-2)10-7-19/h3-16,18H,17H2,1-2H3,(H3,33,35,37,38)
InChIKeySUJNVBRWJFSKRW-UHFFFAOYSA-N
MW547.59 g/mol
LogP5.35
Rot. Bonds7

About 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one

2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one (PubChem CID 134445872) has the molecular formula C31H26FN7O2 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one
PubChem CID134445872
Molecular FormulaC31H26FN7O2
Molecular Weight547.59 g/mol
Exact Mass547.21
IUPAC Name2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one
SMILESCOc1ccc(Cn2ccc(=O)c3c(NC(C)c4nc5ccc(F)cc5cc4-c4ccccn4)nc(N)nc32)cc1
InChIInChI=1S/C31H26FN7O2/c1-18(28-23(25-5-3-4-13-34-25)16-20-15-21(32)8-11-24(20)36-28)35-29-27-26(40)12-14-39(30(27)38-31(33)37-29)17-19-6-9-22(41-2)10-7-19/h3-16,18H,17H2,1-2H3,(H3,33,35,37,38)
InChIKeySUJNVBRWJFSKRW-UHFFFAOYSA-N
XLogP5.35
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one (CID 134445872) is 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one is COc1ccc(Cn2ccc(=O)c3c(NC(C)c4nc5ccc(F)cc5cc4-c4ccccn4)nc(N)nc32)cc1.
What is the InChIKey of 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is SUJNVBRWJFSKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O2/c1-18(28-23(25-5-3-4-13-34-25)16-20-15-21(32)8-11-24(20)36-28)35-29-27-26(40)12-14-39(30(27)38-31(33)37-29)17-19-6-9-22(41-2)10-7-19/h3-16,18H,17H2,1-2H3,(H3,33,35,37,38).
What are the key properties of 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one?
2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 547.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 134445872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).