4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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

C23H27F3N6O2S — CID 58570272

IUPAC4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CN)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H27F3N6O2S/c1-11-16(20-31-13-6-4-5-7-15(13)35-20)19(32-21(29-11)28-10-23(24,25)26)30-14-8-12(9-27)17-18(14)34-22(2,3)33-17/h4-7,12,14,17-18H,8-10,27H2,1-3H3,(H2,28,29,30,32)/t12-,14-,17-,18+/m1/s1
InChIKeyZNRIZZQIKKQHGJ-FOZNTRSISA-N
MW508.57 g/mol
LogP4.32
Rot. Bonds6

About 4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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,6R,6aR)-6-(aminomethyl)-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 58570272) has the molecular formula C23H27F3N6O2S and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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,6R,6aR)-6-(aminomethyl)-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 CID58570272
Molecular FormulaC23H27F3N6O2S
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Name4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CN)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H27F3N6O2S/c1-11-16(20-31-13-6-4-5-7-15(13)35-20)19(32-21(29-11)28-10-23(24,25)26)30-14-8-12(9-27)17-18(14)34-22(2,3)33-17/h4-7,12,14,17-18H,8-10,27H2,1-3H3,(H2,28,29,30,32)/t12-,14-,17-,18+/m1/s1
InChIKeyZNRIZZQIKKQHGJ-FOZNTRSISA-N
XLogP4.32
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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,6R,6aR)-6-(aminomethyl)-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,6R,6aR)-6-(aminomethyl)-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 58570272) is 4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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,6R,6aR)-6-(aminomethyl)-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,6R,6aR)-6-(aminomethyl)-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 Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CN)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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 ZNRIZZQIKKQHGJ-FOZNTRSISA-N. The full InChI is InChI=1S/C23H27F3N6O2S/c1-11-16(20-31-13-6-4-5-7-15(13)35-20)19(32-21(29-11)28-10-23(24,25)26)30-14-8-12(9-27)17-18(14)34-22(2,3)33-17/h4-7,12,14,17-18H,8-10,27H2,1-3H3,(H2,28,29,30,32)/t12-,14-,17-,18+/m1/s1.
What are the key properties of 4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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,6R,6aR)-6-(aminomethyl)-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 508.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3aS,4R,6R,6aR)-6-(aminomethyl)-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 58570272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).