2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

C26H28ClFN6O2S — CID 137130468

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCN1CCC(CNc2nc(-c3nccc4c(=O)[nH]c(COc5ccc(F)c(Cl)c5)nc34)cs2)CC1
InChIInChI=1S/C26H28ClFN6O2S/c1-2-9-34-10-6-16(7-11-34)13-30-26-31-21(15-37-26)24-23-18(5-8-29-24)25(35)33-22(32-23)14-36-17-3-4-20(28)19(27)12-17/h3-5,8,12,15-16H,2,6-7,9-11,13-14H2,1H3,(H,30,31)(H,32,33,35)
InChIKeyFGPRLEFNRFZUAE-UHFFFAOYSA-N
MW543.07 g/mol
LogP5.35
Rot. Bonds9

About 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137130468) has the molecular formula C26H28ClFN6O2S and a molecular weight of 543.07 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137130468
Molecular FormulaC26H28ClFN6O2S
Molecular Weight543.07 g/mol
Exact Mass542.17
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCN1CCC(CNc2nc(-c3nccc4c(=O)[nH]c(COc5ccc(F)c(Cl)c5)nc34)cs2)CC1
InChIInChI=1S/C26H28ClFN6O2S/c1-2-9-34-10-6-16(7-11-34)13-30-26-31-21(15-37-26)24-23-18(5-8-29-24)25(35)33-22(32-23)14-36-17-3-4-20(28)19(27)12-17/h3-5,8,12,15-16H,2,6-7,9-11,13-14H2,1H3,(H,30,31)(H,32,33,35)
InChIKeyFGPRLEFNRFZUAE-UHFFFAOYSA-N
XLogP5.35
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

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CID 156023334
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CID 15949913
5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-hydroxypiperidin-1-yl)pyridine-3-carboxamide
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6-(3-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 15949997
6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 15949998
5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 15949999
5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 15950079
5-chloro-6-[4-(dimethylamino)piperidin-1-yl]-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 15950081
2-(6-{[2-(4-Fluoro-phenoxy)-ethyl]-methyl-amino}-pyrazin-2-yl)-4-methyl-thiazole-5-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 24955414
N-benzyl-2-[6-[2-(4-fluorophenoxy)ethyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
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CID 58791642

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137130468) is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is CCCN1CCC(CNc2nc(-c3nccc4c(=O)[nH]c(COc5ccc(F)c(Cl)c5)nc34)cs2)CC1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FGPRLEFNRFZUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2S/c1-2-9-34-10-6-16(7-11-34)13-30-26-31-21(15-37-26)24-23-18(5-8-29-24)25(35)33-22(32-23)14-36-17-3-4-20(28)19(27)12-17/h3-5,8,12,15-16H,2,6-7,9-11,13-14H2,1H3,(H,30,31)(H,32,33,35).
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 543.07 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137130468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).