6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C21H29FN6O2S — CID 46050874

IUPAC6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCCS(=O)(=O)N1CCc2nc(N3CCN(c4ccccc4F)CC3)nc(N(C)C)c2C1
InChIInChI=1S/C21H29FN6O2S/c1-4-31(29,30)28-10-9-18-16(15-28)20(25(2)3)24-21(23-18)27-13-11-26(12-14-27)19-8-6-5-7-17(19)22/h5-8H,4,9-15H2,1-3H3
InChIKeyYTWHZKUPWJWGPA-UHFFFAOYSA-N
MW448.57 g/mol
LogP1.72
Rot. Bonds5

About 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 46050874) has the molecular formula C21H29FN6O2S and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID46050874
Molecular FormulaC21H29FN6O2S
Molecular Weight448.57 g/mol
Exact Mass448.21
IUPAC Name6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCCS(=O)(=O)N1CCc2nc(N3CCN(c4ccccc4F)CC3)nc(N(C)C)c2C1
InChIInChI=1S/C21H29FN6O2S/c1-4-31(29,30)28-10-9-18-16(15-28)20(25(2)3)24-21(23-18)27-13-11-26(12-14-27)19-8-6-5-7-17(19)22/h5-8H,4,9-15H2,1-3H3
InChIKeyYTWHZKUPWJWGPA-UHFFFAOYSA-N
XLogP1.72
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(dimethylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methylphenyl)methanone
CID 46051098
[4-(dimethylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46051094
(2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42870833
[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methoxyphenyl)methanone
CID 42855770
N,N-dimethyl-6-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870903
N,N-dimethyl-6-(4-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870910
[4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
CID 46050250
(2,6-difluorophenyl)-[4-(dimethylamino)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46072634
(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93001972
6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135532624
N-benzyl-4-(dimethylamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46072747
(2,4-difluorophenyl)-[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050656

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 46050874) is 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is CCS(=O)(=O)N1CCc2nc(N3CCN(c4ccccc4F)CC3)nc(N(C)C)c2C1.
What is the InChIKey of 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is YTWHZKUPWJWGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2S/c1-4-31(29,30)28-10-9-18-16(15-28)20(25(2)3)24-21(23-18)27-13-11-26(12-14-27)19-8-6-5-7-17(19)22/h5-8H,4,9-15H2,1-3H3.
What are the key properties of 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 448.57 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46050874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).