methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate

C24H32N6O5S — CID 90366348

IUPACmethyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)C(C)C
InChIInChI=1S/C24H32N6O5S/c1-10(2)17(23(34)35-5)29-24-26-11(3)16(22-28-18-12(4)25-7-6-15(18)36-22)21(30-24)27-14-8-13(9-31)19(32)20(14)33/h6-7,10,13-14,17,19-20,31-33H,8-9H2,1-5H3,(H2,26,27,29,30)/t13-,14-,17?,19-,20+/m1/s1
InChIKeyRUWIANVTOVZPTG-YGEYVFRLSA-N
MW516.62 g/mol
LogP1.89
Rot. Bonds8

About methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate

methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate (PubChem CID 90366348) has the molecular formula C24H32N6O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate
PubChem CID90366348
Molecular FormulaC24H32N6O5S
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC Namemethyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)C(C)C
InChIInChI=1S/C24H32N6O5S/c1-10(2)17(23(34)35-5)29-24-26-11(3)16(22-28-18-12(4)25-7-6-15(18)36-22)21(30-24)27-14-8-13(9-31)19(32)20(14)33/h6-7,10,13-14,17,19-20,31-33H,8-9H2,1-5H3,(H2,26,27,29,30)/t13-,14-,17?,19-,20+/m1/s1
InChIKeyRUWIANVTOVZPTG-YGEYVFRLSA-N
XLogP1.89
TPSA162.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate (CID 90366348) is methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate is COC(=O)C(Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)C(C)C.
What is the InChIKey of methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate?
The InChIKey is RUWIANVTOVZPTG-YGEYVFRLSA-N. The full InChI is InChI=1S/C24H32N6O5S/c1-10(2)17(23(34)35-5)29-24-26-11(3)16(22-28-18-12(4)25-7-6-15(18)36-22)21(30-24)27-14-8-13(9-31)19(32)20(14)33/h6-7,10,13-14,17,19-20,31-33H,8-9H2,1-5H3,(H2,26,27,29,30)/t13-,14-,17?,19-,20+/m1/s1.
What are the key properties of methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate?
methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate has a molecular weight of 516.62 g/mol, XLogP of 1.89, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 90366348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).