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

C23H27Cl2N5O2S — CID 135180539

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(NCC3CCN(C)CC3)n2)c1Cl
InChIInChI=1S/C23H27Cl2N5O2S/c1-30-7-5-13(6-8-30)11-26-22-21-14(12-27-23(29-21)33-4)9-15(28-22)18-19(24)16(31-2)10-17(32-3)20(18)25/h9-10,12-13H,5-8,11H2,1-4H3,(H,26,28)
InChIKeyUIFPRAHSWXFLSV-UHFFFAOYSA-N
MW508.48 g/mol
LogP5.49
Rot. Bonds7

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

6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine (PubChem CID 135180539) has the molecular formula C23H27Cl2N5O2S and a molecular weight of 508.48 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
PubChem CID135180539
Molecular FormulaC23H27Cl2N5O2S
Molecular Weight508.48 g/mol
Exact Mass507.13
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(NCC3CCN(C)CC3)n2)c1Cl
InChIInChI=1S/C23H27Cl2N5O2S/c1-30-7-5-13(6-8-30)11-26-22-21-14(12-27-23(29-21)33-4)9-15(28-22)18-19(24)16(31-2)10-17(32-3)20(18)25/h9-10,12-13H,5-8,11H2,1-4H3,(H,26,28)
InChIKeyUIFPRAHSWXFLSV-UHFFFAOYSA-N
XLogP5.49
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179896
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine;ethane
CID 142380890
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-methyl-8-N-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine;1-ethoxypropane
CID 142381537
8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 139385625
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179912
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179900
6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 139385423
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)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135179885
6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine
CID 139385526
N-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methyl-2,6-naphthyridin-1-amine
CID 142381492
1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine
CID 139385249

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine (CID 135180539) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(NCC3CCN(C)CC3)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The InChIKey is UIFPRAHSWXFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O2S/c1-30-7-5-13(6-8-30)11-26-22-21-14(12-27-23(29-21)33-4)9-15(28-22)18-19(24)16(31-2)10-17(32-3)20(18)25/h9-10,12-13H,5-8,11H2,1-4H3,(H,26,28).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine has a molecular weight of 508.48 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine is sourced from PubChem (CID 135180539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).