[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C22H25F3N6O4 — CID 58570929

IUPAC[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2cnccc2o1
InChIInChI=1S/C22H25F3N6O4/c1-10-15(19-30-13-7-26-5-4-14(13)33-19)18(31-20(28-10)27-9-22(23,24)25)29-12-6-11(8-32)16-17(12)35-21(2,3)34-16/h4-5,7,11-12,16-17,32H,6,8-9H2,1-3H3,(H2,27,28,29,31)/t11-,12-,16-,17+/m1/s1
InChIKeyNICFMEZVJXBIOX-SKNMWMDOSA-N
MW494.47 g/mol
LogP3.28
Rot. Bonds6

About [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 58570929) has the molecular formula C22H25F3N6O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID58570929
Molecular FormulaC22H25F3N6O4
Molecular Weight494.47 g/mol
Exact Mass494.19
IUPAC Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2cnccc2o1
InChIInChI=1S/C22H25F3N6O4/c1-10-15(19-30-13-7-26-5-4-14(13)33-19)18(31-20(28-10)27-9-22(23,24)25)29-12-6-11(8-32)16-17(12)35-21(2,3)34-16/h4-5,7,11-12,16-17,32H,6,8-9H2,1-3H3,(H2,27,28,29,31)/t11-,12-,16-,17+/m1/s1
InChIKeyNICFMEZVJXBIOX-SKNMWMDOSA-N
XLogP3.28
TPSA127.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 58570929) is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2cnccc2o1.
What is the InChIKey of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is NICFMEZVJXBIOX-SKNMWMDOSA-N. The full InChI is InChI=1S/C22H25F3N6O4/c1-10-15(19-30-13-7-26-5-4-14(13)33-19)18(31-20(28-10)27-9-22(23,24)25)29-12-6-11(8-32)16-17(12)35-21(2,3)34-16/h4-5,7,11-12,16-17,32H,6,8-9H2,1-3H3,(H2,27,28,29,31)/t11-,12-,16-,17+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 494.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 58570929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).