1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine

C21H23Cl2N5O2S — CID 139385249

IUPAC1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CC(N(C)C)C3)n2)c1Cl
InChIInChI=1S/C21H23Cl2N5O2S/c1-27(2)12-9-28(10-12)20-19-11(8-24-21(26-19)31-5)6-13(25-20)16-17(22)14(29-3)7-15(30-4)18(16)23/h6-8,12H,9-10H2,1-5H3
InChIKeyBKUKVMGBKFZMLR-UHFFFAOYSA-N
MW480.42 g/mol
LogP4.49
Rot. Bonds6

About 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine

1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine (PubChem CID 139385249) has the molecular formula C21H23Cl2N5O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine
PubChem CID139385249
Molecular FormulaC21H23Cl2N5O2S
Molecular Weight480.42 g/mol
Exact Mass479.09
IUPAC Name1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CC(N(C)C)C3)n2)c1Cl
InChIInChI=1S/C21H23Cl2N5O2S/c1-27(2)12-9-28(10-12)20-19-11(8-24-21(26-19)31-5)6-13(25-20)16-17(22)14(29-3)7-15(30-4)18(16)23/h6-8,12H,9-10H2,1-5H3
InChIKeyBKUKVMGBKFZMLR-UHFFFAOYSA-N
XLogP4.49
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 139385562
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135180933
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135179885
8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 139385625
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine;ethane
CID 142380890
8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 167095704
1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 139395900
1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N',N'-dimethylpropane-1,3-diamine
CID 139451110
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-8-phenylpyrido[3,4-d]pyrimidine
CID 135180283
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 139396169
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135180928
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135180539

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine (CID 139385249) is 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CC(N(C)C)C3)n2)c1Cl.
What is the InChIKey of 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine?
The InChIKey is BKUKVMGBKFZMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2S/c1-27(2)12-9-28(10-12)20-19-11(8-24-21(26-19)31-5)6-13(25-20)16-17(22)14(29-3)7-15(30-4)18(16)23/h6-8,12H,9-10H2,1-5H3.
What are the key properties of 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine?
1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine has a molecular weight of 480.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 139385249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).