1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one

C25H32ClN7O — CID 58450115

IUPAC1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1
InChIInChI=1S/C25H32ClN7O/c1-3-31(4-2)12-10-23(34)32-13-15-33(16-14-32)24-20-18-29-25(30-22(20)9-11-27-24)28-17-19-7-5-6-8-21(19)26/h5-9,11,18H,3-4,10,12-17H2,1-2H3,(H,28,29,30)
InChIKeyCHVXVSBORSWQDB-UHFFFAOYSA-N
MW482.03 g/mol
LogP3.67
Rot. Bonds9

About 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one

1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one (PubChem CID 58450115) has the molecular formula C25H32ClN7O and a molecular weight of 482.03 g/mol. Its IUPAC name is 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one
PubChem CID58450115
Molecular FormulaC25H32ClN7O
Molecular Weight482.03 g/mol
Exact Mass481.24
IUPAC Name1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1
InChIInChI=1S/C25H32ClN7O/c1-3-31(4-2)12-10-23(34)32-13-15-33(16-14-32)24-20-18-29-25(30-22(20)9-11-27-24)28-17-19-7-5-6-8-21(19)26/h5-9,11,18H,3-4,10,12-17H2,1-2H3,(H,28,29,30)
InChIKeyCHVXVSBORSWQDB-UHFFFAOYSA-N
XLogP3.67
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide
CID 58450164
3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
CID 58450142
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 46221917
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-prop-2-enylpiperidine-4-carboxamide
CID 46221919
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 46221722
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-3-carboxamide
CID 58450136
[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-4-yl] N-(furan-2-ylmethyl)carbamate
CID 71256402
4-(2-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]butan-1-one
CID 110423196
[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate
CID 71256456
[1-[2-[(4-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46222358
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
N-(2-chlorophenyl)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113127071

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one?
The IUPAC name of 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one (CID 58450115) is 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one.
What is the SMILES notation for 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one?
The canonical SMILES for 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one is CCN(CC)CCC(=O)N1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1.
What is the InChIKey of 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one?
The InChIKey is CHVXVSBORSWQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O/c1-3-31(4-2)12-10-23(34)32-13-15-33(16-14-32)24-20-18-29-25(30-22(20)9-11-27-24)28-17-19-7-5-6-8-21(19)26/h5-9,11,18H,3-4,10,12-17H2,1-2H3,(H,28,29,30).
What are the key properties of 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one?
1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one has a molecular weight of 482.03 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one is sourced from PubChem (CID 58450115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).