2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C20H23Cl2N5O4S — CID 155113011

IUPAC2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCCC(n2c(N)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)C1
InChIInChI=1S/C20H23Cl2N5O4S/c1-32(30,31)26-7-2-3-13(10-26)27-19(29)14-6-8-25(11-17(14)24-20(27)23)18(28)12-4-5-15(21)16(22)9-12/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H2,23,24)
InChIKeyQBJYHHDYZKQRHM-UHFFFAOYSA-N
MW500.41 g/mol
LogP1.93
Rot. Bonds3

About 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113011) has the molecular formula C20H23Cl2N5O4S and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155113011
Molecular FormulaC20H23Cl2N5O4S
Molecular Weight500.41 g/mol
Exact Mass499.08
IUPAC Name2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCCC(n2c(N)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)C1
InChIInChI=1S/C20H23Cl2N5O4S/c1-32(30,31)26-7-2-3-13(10-26)27-19(29)14-6-8-25(11-17(14)24-20(27)23)18(28)12-4-5-15(21)16(22)9-12/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H2,23,24)
InChIKeyQBJYHHDYZKQRHM-UHFFFAOYSA-N
XLogP1.93
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113591
7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155691243
2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 167416464
7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113240
7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113596
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734210
7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113260
(3,4-dichlorophenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7481830
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113011) is 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)N1CCCC(n2c(N)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)C1.
What is the InChIKey of 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QBJYHHDYZKQRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O4S/c1-32(30,31)26-7-2-3-13(10-26)27-19(29)14-6-8-25(11-17(14)24-20(27)23)18(28)12-4-5-15(21)16(22)9-12/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H2,23,24).
What are the key properties of 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 500.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(3,4-dichlorobenzoyl)-3-(1-methylsulfonylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).