N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide

C17H17Cl2N5O4S — CID 167095702

IUPACN-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(CNS(C)(=O)=O)n2)c1Cl
InChIInChI=1S/C17H17Cl2N5O4S/c1-27-11-5-12(28-2)15(19)13(14(11)18)9-4-8-6-21-17(20)24-16(8)10(23-9)7-22-29(3,25)26/h4-6,22H,7H2,1-3H3,(H2,20,21,24)
InChIKeySTWZQUFIKGCYMJ-UHFFFAOYSA-N
MW458.33 g/mol
LogP2.65
Rot. Bonds6

About N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide

N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide (PubChem CID 167095702) has the molecular formula C17H17Cl2N5O4S and a molecular weight of 458.33 g/mol. Its IUPAC name is N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
PubChem CID167095702
Molecular FormulaC17H17Cl2N5O4S
Molecular Weight458.33 g/mol
Exact Mass457.04
IUPAC NameN-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(CNS(C)(=O)=O)n2)c1Cl
InChIInChI=1S/C17H17Cl2N5O4S/c1-27-11-5-12(28-2)15(19)13(14(11)18)9-4-8-6-21-17(20)24-16(8)10(23-9)7-22-29(3,25)26/h4-6,22H,7H2,1-3H3,(H2,20,21,24)
InChIKeySTWZQUFIKGCYMJ-UHFFFAOYSA-N
XLogP2.65
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
CID 139395739
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropyl)pyrido[3,4-d]pyrimidin-2-amine
CID 139395595
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-amine
CID 167095664
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-ethylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180014
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine
CID 139395722
6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180154
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179910
1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile
CID 139396013
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179900
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
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)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179912

Frequently Asked Questions

What is the IUPAC name of N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide (CID 167095702) is N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(CNS(C)(=O)=O)n2)c1Cl.
What is the InChIKey of N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide?
The InChIKey is STWZQUFIKGCYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O4S/c1-27-11-5-12(28-2)15(19)13(14(11)18)9-4-8-6-21-17(20)24-16(8)10(23-9)7-22-29(3,25)26/h4-6,22H,7H2,1-3H3,(H2,20,21,24).
What are the key properties of N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide?
N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide has a molecular weight of 458.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide is sourced from PubChem (CID 167095702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).