[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol

C21H25N5O3S2 — CID 58570953

IUPAC[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol
SMILESCSc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C21H25N5O3S2/c1-10-15(19-25-13-8-22-6-5-14(13)31-19)18(26-20(23-10)30-4)24-12-7-11(9-27)16-17(12)29-21(2,3)28-16/h5-6,8,11-12,16-17,27H,7,9H2,1-4H3,(H,23,24,26)/t11-,12-,16-,17+/m1/s1
InChIKeyYREGUJQNWPOUOG-SKNMWMDOSA-N
MW459.60 g/mol
LogP3.49
Rot. Bonds5

About [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol

[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol (PubChem CID 58570953) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol
PubChem CID58570953
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol
SMILESCSc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C21H25N5O3S2/c1-10-15(19-25-13-8-22-6-5-14(13)31-19)18(26-20(23-10)30-4)24-12-7-11(9-27)16-17(12)29-21(2,3)28-16/h5-6,8,11-12,16-17,27H,7,9H2,1-4H3,(H,23,24,26)/t11-,12-,16-,17+/m1/s1
InChIKeyYREGUJQNWPOUOG-SKNMWMDOSA-N
XLogP3.49
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol (CID 58570953) is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol is CSc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol?
The InChIKey is YREGUJQNWPOUOG-SKNMWMDOSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-10-15(19-25-13-8-22-6-5-14(13)31-19)18(26-20(23-10)30-4)24-12-7-11(9-27)16-17(12)29-21(2,3)28-16/h5-6,8,11-12,16-17,27H,7,9H2,1-4H3,(H,23,24,26)/t11-,12-,16-,17+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol?
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol has a molecular weight of 459.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfanyl-5-([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]methanol is sourced from PubChem (CID 58570953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).