[(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C27H22F4N6O3S2 — CID 46175666

IUPAC[(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(N)nc(-c4nc5c(F)cc(F)cc5s4)c3-c3nc4c(F)cc(F)cc4s3)[C@@H]2O1
InChIInChI=1S/C27H22F4N6O3S2/c1-27(2)39-21-9(8-38)3-14(22(21)40-27)33-23-17(24-34-18-12(30)4-10(28)6-15(18)41-24)20(36-26(32)37-23)25-35-19-13(31)5-11(29)7-16(19)42-25/h4-7,9,14,21-22,38H,3,8H2,1-2H3,(H3,32,33,36,37)/t9-,14-,21-,22+/m1/s1
InChIKeyXDBXVEBDPWZMDI-PUHLSKCGSA-N
MW618.64 g/mol
LogP5.48
Rot. Bonds5

About [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 46175666) has the molecular formula C27H22F4N6O3S2 and a molecular weight of 618.64 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID46175666
Molecular FormulaC27H22F4N6O3S2
Molecular Weight618.64 g/mol
Exact Mass618.11
IUPAC Name[(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(N)nc(-c4nc5c(F)cc(F)cc5s4)c3-c3nc4c(F)cc(F)cc4s3)[C@@H]2O1
InChIInChI=1S/C27H22F4N6O3S2/c1-27(2)39-21-9(8-38)3-14(22(21)40-27)33-23-17(24-34-18-12(30)4-10(28)6-15(18)41-24)20(36-26(32)37-23)25-35-19-13(31)5-11(29)7-16(19)42-25/h4-7,9,14,21-22,38H,3,8H2,1-2H3,(H3,32,33,36,37)/t9-,14-,21-,22+/m1/s1
InChIKeyXDBXVEBDPWZMDI-PUHLSKCGSA-N
XLogP5.48
TPSA128.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-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)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 46175666) is [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(N)nc(-c4nc5c(F)cc(F)cc5s4)c3-c3nc4c(F)cc(F)cc4s3)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is XDBXVEBDPWZMDI-PUHLSKCGSA-N. The full InChI is InChI=1S/C27H22F4N6O3S2/c1-27(2)39-21-9(8-38)3-14(22(21)40-27)33-23-17(24-34-18-12(30)4-10(28)6-15(18)41-24)20(36-26(32)37-23)25-35-19-13(31)5-11(29)7-16(19)42-25/h4-7,9,14,21-22,38H,3,8H2,1-2H3,(H3,32,33,36,37)/t9-,14-,21-,22+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 618.64 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[[2-amino-5,6-bis(4,6-difluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 46175666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).