6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine

C21H24ClN5OS — CID 139385423

IUPAC6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cccc(-c2cc3cnc(SC)nc3c(NCC3CCCN3C)n2)c1Cl
InChIInChI=1S/C21H24ClN5OS/c1-27-9-5-6-14(27)12-23-20-19-13(11-24-21(26-19)29-3)10-16(25-20)15-7-4-8-17(28-2)18(15)22/h4,7-8,10-11,14H,5-6,9,12H2,1-3H3,(H,23,25)
InChIKeyQAUCWNDZBLUPMM-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.58
Rot. Bonds6

About 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine

6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine (PubChem CID 139385423) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
PubChem CID139385423
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cccc(-c2cc3cnc(SC)nc3c(NCC3CCCN3C)n2)c1Cl
InChIInChI=1S/C21H24ClN5OS/c1-27-9-5-6-14(27)12-23-20-19-13(11-24-21(26-19)29-3)10-16(25-20)15-7-4-8-17(28-2)18(15)22/h4,7-8,10-11,14H,5-6,9,12H2,1-3H3,(H,23,25)
InChIKeyQAUCWNDZBLUPMM-UHFFFAOYSA-N
XLogP4.58
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[6-(2-chloro-3-methoxyphenyl)-8-[(1-methylpyrrolidin-2-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-yl)azanide
CID 142380911
6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180285
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135180539
6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180258
6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine
CID 139385526
5-methoxy-N-[(1-methylpiperidin-2-yl)methyl]isoquinolin-1-amine
CID 106538194
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-4-amine
CID 114138477
3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83960396
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950521
3,5-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 106026698
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 139385562

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The IUPAC name of 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine (CID 139385423) is 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine.
What is the SMILES notation for 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The canonical SMILES for 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine is COc1cccc(-c2cc3cnc(SC)nc3c(NCC3CCCN3C)n2)c1Cl.
What is the InChIKey of 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The InChIKey is QAUCWNDZBLUPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-27-9-5-6-14(27)12-23-20-19-13(11-24-21(26-19)29-3)10-16(25-20)15-7-4-8-17(28-2)18(15)22/h4,7-8,10-11,14H,5-6,9,12H2,1-3H3,(H,23,25).
What are the key properties of 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine has a molecular weight of 429.98 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine is sourced from PubChem (CID 139385423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).