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

C24H29F2N5O3S — CID 58570208

IUPAC[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NC(CF)CF)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H29F2N5O3S/c1-12-18(22-30-15-6-4-5-7-17(15)35-22)21(31-23(27-12)28-14(9-25)10-26)29-16-8-13(11-32)19-20(16)34-24(2,3)33-19/h4-7,13-14,16,19-20,32H,8-11H2,1-3H3,(H2,27,28,29,31)/t13-,16-,19-,20+/m1/s1
InChIKeyRPLDKSAFMAJOFD-JMLZYGAQSA-N
MW505.59 g/mol
LogP4.09
Rot. Bonds8

About [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-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-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 58570208) has the molecular formula C24H29F2N5O3S and a molecular weight of 505.59 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-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-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID58570208
Molecular FormulaC24H29F2N5O3S
Molecular Weight505.59 g/mol
Exact Mass505.20
IUPAC Name[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NC(CF)CF)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H29F2N5O3S/c1-12-18(22-30-15-6-4-5-7-17(15)35-22)21(31-23(27-12)28-14(9-25)10-26)29-16-8-13(11-32)19-20(16)34-24(2,3)33-19/h4-7,13-14,16,19-20,32H,8-11H2,1-3H3,(H2,27,28,29,31)/t13-,16-,19-,20+/m1/s1
InChIKeyRPLDKSAFMAJOFD-JMLZYGAQSA-N
XLogP4.09
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-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-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-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-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 58570208) is [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-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-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-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-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is Cc1nc(NC(CF)CF)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is RPLDKSAFMAJOFD-JMLZYGAQSA-N. The full InChI is InChI=1S/C24H29F2N5O3S/c1-12-18(22-30-15-6-4-5-7-17(15)35-22)21(31-23(27-12)28-14(9-25)10-26)29-16-8-13(11-32)19-20(16)34-24(2,3)33-19/h4-7,13-14,16,19-20,32H,8-11H2,1-3H3,(H2,27,28,29,31)/t13-,16-,19-,20+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-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-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-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 505.59 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-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 58570208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).