2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide

C22H24ClN5O3 — CID 137152565

IUPAC2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide
SMILESCN1CCC(CNC(=O)c2cc(OCc3nc4cnccc4c(=O)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C22H24ClN5O3/c1-28-8-5-14(6-9-28)11-25-21(29)17-10-15(2-3-18(17)23)31-13-20-26-19-12-24-7-4-16(19)22(30)27-20/h2-4,7,10,12,14H,5-6,8-9,11,13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyGOKWUTWARLCKNK-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.62
Rot. Bonds6

About 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide

2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide (PubChem CID 137152565) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide
PubChem CID137152565
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide
SMILESCN1CCC(CNC(=O)c2cc(OCc3nc4cnccc4c(=O)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C22H24ClN5O3/c1-28-8-5-14(6-9-28)11-25-21(29)17-10-15(2-3-18(17)23)31-13-20-26-19-12-24-7-4-16(19)22(30)27-20/h2-4,7,10,12,14H,5-6,8-9,11,13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyGOKWUTWARLCKNK-UHFFFAOYSA-N
XLogP2.62
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(cyclohexylmethyl)-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide
CID 137152554
2-chloro-N-cyclopentyl-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide
CID 137152455
2-chloro-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]-N-(piperidin-4-ylmethyl)benzamide
CID 149332250
2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide
CID 161448464
2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137152440
2-chloro-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 114034209
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]pyridine-4-carboxamide
CID 66482084
tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 137152526
2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 145073581
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
3-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide
CID 134434405
2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 113255665

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide?
The IUPAC name of 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide (CID 137152565) is 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide.
What is the SMILES notation for 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide?
The canonical SMILES for 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide is CN1CCC(CNC(=O)c2cc(OCc3nc4cnccc4c(=O)[nH]3)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide?
The InChIKey is GOKWUTWARLCKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-28-8-5-14(6-9-28)11-25-21(29)17-10-15(2-3-18(17)23)31-13-20-26-19-12-24-7-4-16(19)22(30)27-20/h2-4,7,10,12,14H,5-6,8-9,11,13H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide?
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide has a molecular weight of 441.92 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide is sourced from PubChem (CID 137152565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).