N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide

C20H25N5O5S — CID 66958780

IUPACN-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@H](C)NS(C)(=O)=O)n2)cc1OC
InChIInChI=1S/C20H25N5O5S/c1-12(24-31(5,27)28)10-21-19-18-15(22-11-25(2)20(18)26)9-14(23-19)13-6-7-16(29-3)17(8-13)30-4/h6-9,11-12,24H,10H2,1-5H3,(H,21,23)/t12-/m0/s1
InChIKeyNQVFKFYSLGOFRJ-LBPRGKRZSA-N
MW447.52 g/mol
LogP1.36
Rot. Bonds8

About N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide

N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide (PubChem CID 66958780) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide
PubChem CID66958780
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC NameN-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@H](C)NS(C)(=O)=O)n2)cc1OC
InChIInChI=1S/C20H25N5O5S/c1-12(24-31(5,27)28)10-21-19-18-15(22-11-25(2)20(18)26)9-14(23-19)13-6-7-16(29-3)17(8-13)30-4/h6-9,11-12,24H,10H2,1-5H3,(H,21,23)/t12-/m0/s1
InChIKeyNQVFKFYSLGOFRJ-LBPRGKRZSA-N
XLogP1.36
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide (CID 66958780) is N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide is COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@H](C)NS(C)(=O)=O)n2)cc1OC.
What is the InChIKey of N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide?
The InChIKey is NQVFKFYSLGOFRJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-12(24-31(5,27)28)10-21-19-18-15(22-11-25(2)20(18)26)9-14(23-19)13-6-7-16(29-3)17(8-13)30-4/h6-9,11-12,24H,10H2,1-5H3,(H,21,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide?
N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide has a molecular weight of 447.52 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 66958780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).