4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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

C25H31F3N6O2S — CID 58570300

IUPAC4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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
SMILESCCNCC1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H31F3N6O2S/c1-5-29-11-14-10-16(20-19(14)35-24(3,4)36-20)32-21-18(22-33-15-8-6-7-9-17(15)37-22)13(2)31-23(34-21)30-12-25(26,27)28/h6-9,14,16,19-20,29H,5,10-12H2,1-4H3,(H2,30,31,32,34)/t14?,16-,19-,20+/m1/s1
InChIKeySMBAEQSEUSNJCT-JKRZZHCISA-N
MW536.62 g/mol
LogP4.97
Rot. Bonds8

About 4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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 58570300) has the molecular formula C25H31F3N6O2S and a molecular weight of 536.62 g/mol. Its IUPAC name is 4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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 CID58570300
Molecular FormulaC25H31F3N6O2S
Molecular Weight536.62 g/mol
Exact Mass536.22
IUPAC Name4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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
SMILESCCNCC1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H31F3N6O2S/c1-5-29-11-14-10-16(20-19(14)35-24(3,4)36-20)32-21-18(22-33-15-8-6-7-9-17(15)37-22)13(2)31-23(34-21)30-12-25(26,27)28/h6-9,14,16,19-20,29H,5,10-12H2,1-4H3,(H2,30,31,32,34)/t14?,16-,19-,20+/m1/s1
InChIKeySMBAEQSEUSNJCT-JKRZZHCISA-N
XLogP4.97
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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 58570300) is 4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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 CCNCC1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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 SMBAEQSEUSNJCT-JKRZZHCISA-N. The full InChI is InChI=1S/C25H31F3N6O2S/c1-5-29-11-14-10-16(20-19(14)35-24(3,4)36-20)32-21-18(22-33-15-8-6-7-9-17(15)37-22)13(2)31-23(34-21)30-12-25(26,27)28/h6-9,14,16,19-20,29H,5,10-12H2,1-4H3,(H2,30,31,32,34)/t14?,16-,19-,20+/m1/s1.
What are the key properties of 4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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 536.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3aS,4R,6aR)-6-(ethylaminomethyl)-2,2-dimethyl-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 58570300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).