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

C27H33F3N6O3S — CID 58570445

IUPAC4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(morpholin-4-ylmethyl)-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](CN3CCOCC3)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H33F3N6O3S/c1-15-20(24-34-17-6-4-5-7-19(17)40-24)23(35-25(32-15)31-14-27(28,29)30)33-18-12-16(13-36-8-10-37-11-9-36)21-22(18)39-26(2,3)38-21/h4-7,16,18,21-22H,8-14H2,1-3H3,(H2,31,32,33,35)/t16-,18-,21-,22+/m1/s1
InChIKeyALPPNSMOBQVYHL-VZVVXEKASA-N
MW578.66 g/mol
LogP4.69
Rot. Bonds7

About 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 58570445) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 CID58570445
Molecular FormulaC27H33F3N6O3S
Molecular Weight578.66 g/mol
Exact Mass578.23
IUPAC Name4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(morpholin-4-ylmethyl)-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](CN3CCOCC3)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H33F3N6O3S/c1-15-20(24-34-17-6-4-5-7-19(17)40-24)23(35-25(32-15)31-14-27(28,29)30)33-18-12-16(13-36-8-10-37-11-9-36)21-22(18)39-26(2,3)38-21/h4-7,16,18,21-22H,8-14H2,1-3H3,(H2,31,32,33,35)/t16-,18-,21-,22+/m1/s1
InChIKeyALPPNSMOBQVYHL-VZVVXEKASA-N
XLogP4.69
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 58570445) is 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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](CN3CCOCC3)[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-(morpholin-4-ylmethyl)-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 ALPPNSMOBQVYHL-VZVVXEKASA-N. The full InChI is InChI=1S/C27H33F3N6O3S/c1-15-20(24-34-17-6-4-5-7-19(17)40-24)23(35-25(32-15)31-14-27(28,29)30)33-18-12-16(13-36-8-10-37-11-9-36)21-22(18)39-26(2,3)38-21/h4-7,16,18,21-22H,8-14H2,1-3H3,(H2,31,32,33,35)/t16-,18-,21-,22+/m1/s1.
What are the key properties of 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 578.66 g/mol, XLogP of 4.69, 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-(morpholin-4-ylmethyl)-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 58570445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).