(5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H22ClN5O2S — CID 138658004

IUPAC(5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cnc(-c2cc(N3CCc4nc(S(C)(=O)=O)ncc4[C@@H]3C)ncc2Cl)c(C)c1
InChIInChI=1S/C21H22ClN5O2S/c1-12-7-13(2)20(24-9-12)15-8-19(23-11-17(15)22)27-6-5-18-16(14(27)3)10-25-21(26-18)30(4,28)29/h7-11,14H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyXZJBKQBHTKUWSR-AWEZNQCLSA-N
MW443.96 g/mol
LogP3.73
Rot. Bonds3

About (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

(5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 138658004) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID138658004
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name(5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cnc(-c2cc(N3CCc4nc(S(C)(=O)=O)ncc4[C@@H]3C)ncc2Cl)c(C)c1
InChIInChI=1S/C21H22ClN5O2S/c1-12-7-13(2)20(24-9-12)15-8-19(23-11-17(15)22)27-6-5-18-16(14(27)3)10-25-21(26-18)30(4,28)29/h7-11,14H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyXZJBKQBHTKUWSR-AWEZNQCLSA-N
XLogP3.73
TPSA88.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 138658004) is (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1cnc(-c2cc(N3CCc4nc(S(C)(=O)=O)ncc4[C@@H]3C)ncc2Cl)c(C)c1.
What is the InChIKey of (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is XZJBKQBHTKUWSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-12-7-13(2)20(24-9-12)15-8-19(23-11-17(15)22)27-6-5-18-16(14(27)3)10-25-21(26-18)30(4,28)29/h7-11,14H,5-6H2,1-4H3/t14-/m0/s1.
What are the key properties of (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 443.96 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 138658004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).