4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C27H30F3N7O2S — CID 162564318

IUPAC4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](Cc3nccn3C)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H30F3N7O2S/c1-14-20(24-35-16-7-5-6-8-18(16)40-24)23(36-25(33-14)32-13-27(28,29)30)34-17-11-15(12-19-31-9-10-37(19)4)21-22(17)39-26(2,3)38-21/h5-10,15,17,21-22H,11-13H2,1-4H3,(H2,32,33,34,36)/t15-,17-,21-,22+/m1/s1
InChIKeyXSNGJLLPBNZIKS-VIDZHXABSA-N
MW573.65 g/mol
LogP5.33
Rot. Bonds7

About 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 162564318) has the molecular formula C27H30F3N7O2S and a molecular weight of 573.65 g/mol. Its IUPAC name is 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID162564318
Molecular FormulaC27H30F3N7O2S
Molecular Weight573.65 g/mol
Exact Mass573.21
IUPAC Name4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](Cc3nccn3C)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H30F3N7O2S/c1-14-20(24-35-16-7-5-6-8-18(16)40-24)23(36-25(33-14)32-13-27(28,29)30)34-17-11-15(12-19-31-9-10-37(19)4)21-22(17)39-26(2,3)38-21/h5-10,15,17,21-22H,11-13H2,1-4H3,(H2,32,33,34,36)/t15-,17-,21-,22+/m1/s1
InChIKeyXSNGJLLPBNZIKS-VIDZHXABSA-N
XLogP5.33
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 162564318) is 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](Cc3nccn3C)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is XSNGJLLPBNZIKS-VIDZHXABSA-N. The full InChI is InChI=1S/C27H30F3N7O2S/c1-14-20(24-35-16-7-5-6-8-18(16)40-24)23(36-25(33-14)32-13-27(28,29)30)34-17-11-15(12-19-31-9-10-37(19)4)21-22(17)39-26(2,3)38-21/h5-10,15,17,21-22H,11-13H2,1-4H3,(H2,32,33,34,36)/t15-,17-,21-,22+/m1/s1.
What are the key properties of 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 573.65 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162564318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).