[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol

C30H36N6O3S — CID 58570329

IUPAC[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol
SMILESCc1ccccc1[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C30H36N6O3S/c1-15-9-7-8-10-20(15)16(2)32-29-33-17(3)23(28-35-24-18(4)31-12-11-22(24)40-28)27(36-29)34-21-13-19(14-37)25-26(21)39-30(5,6)38-25/h7-12,16,19,21,25-26,37H,13-14H2,1-6H3,(H2,32,33,34,36)/t16-,19-,21-,25-,26+/m1/s1
InChIKeyRMKVPEXELZTPCX-AIZTWGFKSA-N
MW560.72 g/mol
LogP5.56
Rot. Bonds7

About [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol

[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol (PubChem CID 58570329) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol
PubChem CID58570329
Molecular FormulaC30H36N6O3S
Molecular Weight560.72 g/mol
Exact Mass560.26
IUPAC Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol
SMILESCc1ccccc1[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C30H36N6O3S/c1-15-9-7-8-10-20(15)16(2)32-29-33-17(3)23(28-35-24-18(4)31-12-11-22(24)40-28)27(36-29)34-21-13-19(14-37)25-26(21)39-30(5,6)38-25/h7-12,16,19,21,25-26,37H,13-14H2,1-6H3,(H2,32,33,34,36)/t16-,19-,21-,25-,26+/m1/s1
InChIKeyRMKVPEXELZTPCX-AIZTWGFKSA-N
XLogP5.56
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]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-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol (CID 58570329) is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol is Cc1ccccc1[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)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-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol?
The InChIKey is RMKVPEXELZTPCX-AIZTWGFKSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-15-9-7-8-10-20(15)16(2)32-29-33-17(3)23(28-35-24-18(4)31-12-11-22(24)40-28)27(36-29)34-21-13-19(14-37)25-26(21)39-30(5,6)38-25/h7-12,16,19,21,25-26,37H,13-14H2,1-6H3,(H2,32,33,34,36)/t16-,19-,21-,25-,26+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol?
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol has a molecular weight of 560.72 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 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-[[(1R)-1-(2-methylphenyl)ethyl]amino]-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]methanol is sourced from PubChem (CID 58570329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).