6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C23H32N6O2S — CID 46072787

IUPAC6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cccc(S(=O)(=O)N2CCc3nc(N4CCCC4)nc(N4CCN(C)CC4)c3C2)c1
InChIInChI=1S/C23H32N6O2S/c1-18-6-5-7-19(16-18)32(30,31)29-11-8-21-20(17-29)22(27-14-12-26(2)13-15-27)25-23(24-21)28-9-3-4-10-28/h5-7,16H,3-4,8-15,17H2,1-2H3
InChIKeySMVAESBAVCSRBB-UHFFFAOYSA-N
MW456.62 g/mol
LogP1.88
Rot. Bonds4

About 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 46072787) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID46072787
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Name6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cccc(S(=O)(=O)N2CCc3nc(N4CCCC4)nc(N4CCN(C)CC4)c3C2)c1
InChIInChI=1S/C23H32N6O2S/c1-18-6-5-7-19(16-18)32(30,31)29-11-8-21-20(17-29)22(27-14-12-26(2)13-15-27)25-23(24-21)28-9-3-4-10-28/h5-7,16H,3-4,8-15,17H2,1-2H3
InChIKeySMVAESBAVCSRBB-UHFFFAOYSA-N
XLogP1.88
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072899
6-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42870892
4-(2-fluorophenoxy)-6-(3-methylphenyl)sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072914
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
N,N-dimethyl-6-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870903
6-(3-methoxyphenyl)sulfonyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 4647615
6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42871004
6-(4-bromophenyl)sulfonyl-2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 4620600
6-(3-methoxyphenyl)sulfonyl-4-piperidin-1-yl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 5260855
6-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46050786
(3,4-dichlorophenyl)-[4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855702
3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile
CID 5260719

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 46072787) is 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1cccc(S(=O)(=O)N2CCc3nc(N4CCCC4)nc(N4CCN(C)CC4)c3C2)c1.
What is the InChIKey of 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is SMVAESBAVCSRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-18-6-5-7-19(16-18)32(30,31)29-11-8-21-20(17-29)22(27-14-12-26(2)13-15-27)25-23(24-21)28-9-3-4-10-28/h5-7,16H,3-4,8-15,17H2,1-2H3.
What are the key properties of 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 456.62 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 46072787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).