N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide

C21H26N6O6 — CID 142638759

IUPACN-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide
SMILESCOc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)n2cnc3c(=O)[nH]c(=O)[nH]c32)c(OC)c1
InChIInChI=1S/C21H26N6O6/c1-25(21(31)27-11-22-17-18(27)23-20(30)24-19(17)29)15(10-26-7-6-12(28)9-26)14-5-4-13(32-2)8-16(14)33-3/h4-5,8,11-12,15,28H,6-7,9-10H2,1-3H3,(H2,23,24,29,30)/t12-,15+/m0/s1
InChIKeyRBSXLWOBFRVGCO-SWLSCSKDSA-N
MW458.48 g/mol
LogP0.14
Rot. Bonds6

About N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide

N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide (PubChem CID 142638759) has the molecular formula C21H26N6O6 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide
PubChem CID142638759
Molecular FormulaC21H26N6O6
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC NameN-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide
SMILESCOc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)n2cnc3c(=O)[nH]c(=O)[nH]c32)c(OC)c1
InChIInChI=1S/C21H26N6O6/c1-25(21(31)27-11-22-17-18(27)23-20(30)24-19(17)29)15(10-26-7-6-12(28)9-26)14-5-4-13(32-2)8-16(14)33-3/h4-5,8,11-12,15,28H,6-7,9-10H2,1-3H3,(H2,23,24,29,30)/t12-,15+/m0/s1
InChIKeyRBSXLWOBFRVGCO-SWLSCSKDSA-N
XLogP0.14
TPSA145.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide (CID 142638759) is N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide is COc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)n2cnc3c(=O)[nH]c(=O)[nH]c32)c(OC)c1.
What is the InChIKey of N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide?
The InChIKey is RBSXLWOBFRVGCO-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H26N6O6/c1-25(21(31)27-11-22-17-18(27)23-20(30)24-19(17)29)15(10-26-7-6-12(28)9-26)14-5-4-13(32-2)8-16(14)33-3/h4-5,8,11-12,15,28H,6-7,9-10H2,1-3H3,(H2,23,24,29,30)/t12-,15+/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide?
N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,6-dioxo-3H-purine-9-carboxamide is sourced from PubChem (CID 142638759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).