2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C21H17ClFN5O2 — CID 137152560

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(CNCc3ccncc3)nccc12
InChIInChI=1S/C21H17ClFN5O2/c22-16-9-14(1-2-17(16)23)30-12-19-27-20-15(21(29)28-19)5-8-26-18(20)11-25-10-13-3-6-24-7-4-13/h1-9,25H,10-12H2,(H,27,28,29)
InChIKeySLGMJEHZOGHNQD-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.37
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137152560) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137152560
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(CNCc3ccncc3)nccc12
InChIInChI=1S/C21H17ClFN5O2/c22-16-9-14(1-2-17(16)23)30-12-19-27-20-15(21(29)28-19)5-8-26-18(20)11-25-10-13-3-6-24-7-4-13/h1-9,25H,10-12H2,(H,27,28,29)
InChIKeySLGMJEHZOGHNQD-UHFFFAOYSA-N
XLogP3.37
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 57398341
5-chloro-6-(4-(1-(4-fluorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 11526863
5-Amino-6-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]-phenyl]methylene]cyclohexyl]pyridine-3-carboxamide
CID 71506880
5-chloro-6-(4-(3-((4-chlorophenyl)(methyl)amino)propyl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 45485438
5-[4-[[1-[(5-Chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxamide
CID 130278395
US20240116948, Example 23
CID 164546086
2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 20646992
6-Chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
CID 23151375
4,6-dichloro-N-[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy]phenyl]pyridine-3-carboxamide
CID 23151979
6-chloro-3-[2-(2-fluoroethoxy)-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
CID 57503763
6-chloro-N-[(3R)-3-[4-[4-ethoxy-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 57588154
N-(5-chloro-2-pyridinyl)-3-[(4-fluoro-2-piperidin-4-yloxybenzoyl)amino]pyridine-2-carboxamide
CID 57602447

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137152560) is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(CNCc3ccncc3)nccc12.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SLGMJEHZOGHNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c22-16-9-14(1-2-17(16)23)30-12-19-27-20-15(21(29)28-19)5-8-26-18(20)11-25-10-13-3-6-24-7-4-13/h1-9,25H,10-12H2,(H,27,28,29).
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 425.85 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137152560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).