2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol

C24H31N5O3S2 — CID 90365920

IUPAC2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol
SMILESCSc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2CC(C(C)(C)O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C24H31N5O3S2/c1-11-16(21-28-17-12(2)25-9-8-15(17)34-21)20(29-22(26-11)33-7)27-14-10-13(23(3,4)30)18-19(14)32-24(5,6)31-18/h8-9,13-14,18-19,30H,10H2,1-7H3,(H,26,27,29)/t13?,14-,18-,19+/m1/s1
InChIKeyRXNDWINHKMUVKG-SLHDDKBHSA-N
MW501.68 g/mol
LogP4.58
Rot. Bonds5

About 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol

2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol (PubChem CID 90365920) has the molecular formula C24H31N5O3S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol
PubChem CID90365920
Molecular FormulaC24H31N5O3S2
Molecular Weight501.68 g/mol
Exact Mass501.19
IUPAC Name2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol
SMILESCSc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2CC(C(C)(C)O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C24H31N5O3S2/c1-11-16(21-28-17-12(2)25-9-8-15(17)34-21)20(29-22(26-11)33-7)27-14-10-13(23(3,4)30)18-19(14)32-24(5,6)31-18/h8-9,13-14,18-19,30H,10H2,1-7H3,(H,26,27,29)/t13?,14-,18-,19+/m1/s1
InChIKeyRXNDWINHKMUVKG-SLHDDKBHSA-N
XLogP4.58
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol?
The IUPAC name of 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol (CID 90365920) is 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol.
What is the SMILES notation for 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol?
The canonical SMILES for 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol is CSc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2CC(C(C)(C)O)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol?
The InChIKey is RXNDWINHKMUVKG-SLHDDKBHSA-N. The full InChI is InChI=1S/C24H31N5O3S2/c1-11-16(21-28-17-12(2)25-9-8-15(17)34-21)20(29-22(26-11)33-7)27-14-10-13(23(3,4)30)18-19(14)32-24(5,6)31-18/h8-9,13-14,18-19,30H,10H2,1-7H3,(H,26,27,29)/t13?,14-,18-,19+/m1/s1.
What are the key properties of 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol?
2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol has a molecular weight of 501.68 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-ol is sourced from PubChem (CID 90365920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).