2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one

C23H19ClFN5O3 — CID 137053308

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(-c3ccc(N4CCOCC4)nc3)nccc12
InChIInChI=1S/C23H19ClFN5O3/c24-17-11-15(2-3-18(17)25)33-13-19-28-22-16(23(31)29-19)5-6-26-21(22)14-1-4-20(27-12-14)30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,28,29,31)
InChIKeyBSPQAZLIBBGWCP-UHFFFAOYSA-N
MW467.89 g/mol
LogP3.59
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137053308) has the molecular formula C23H19ClFN5O3 and a molecular weight of 467.89 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137053308
Molecular FormulaC23H19ClFN5O3
Molecular Weight467.89 g/mol
Exact Mass467.12
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(-c3ccc(N4CCOCC4)nc3)nccc12
InChIInChI=1S/C23H19ClFN5O3/c24-17-11-15(2-3-18(17)25)33-13-19-28-22-16(23(31)29-19)5-6-26-21(22)14-1-4-20(27-12-14)30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,28,29,31)
InChIKeyBSPQAZLIBBGWCP-UHFFFAOYSA-N
XLogP3.59
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137053308) is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(-c3ccc(N4CCOCC4)nc3)nccc12.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BSPQAZLIBBGWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3/c24-17-11-15(2-3-18(17)25)33-13-19-28-22-16(23(31)29-19)5-6-26-21(22)14-1-4-20(27-12-14)30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,28,29,31).
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 467.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-3-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137053308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).