[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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

C24H28F3N5O4 — CID 58570636

IUPAC[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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
SMILESCc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc2cn1
InChIInChI=1S/C24H28F3N5O4/c1-11-5-13-7-16(34-17(13)8-28-11)18-12(2)30-22(29-10-24(25,26)27)32-21(18)31-15-6-14(9-33)19-20(15)36-23(3,4)35-19/h5,7-8,14-15,19-20,33H,6,9-10H2,1-4H3,(H2,29,30,31,32)/t14-,15-,19-,20+/m1/s1
InChIKeyVFQLYTKIIGJHDQ-IONDEXAJSA-N
MW507.51 g/mol
LogP4.19
Rot. Bonds6

About [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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-(5-methylfuro[2,3-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 58570636) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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-(5-methylfuro[2,3-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 CID58570636
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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
SMILESCc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc2cn1
InChIInChI=1S/C24H28F3N5O4/c1-11-5-13-7-16(34-17(13)8-28-11)18-12(2)30-22(29-10-24(25,26)27)32-21(18)31-15-6-14(9-33)19-20(15)36-23(3,4)35-19/h5,7-8,14-15,19-20,33H,6,9-10H2,1-4H3,(H2,29,30,31,32)/t14-,15-,19-,20+/m1/s1
InChIKeyVFQLYTKIIGJHDQ-IONDEXAJSA-N
XLogP4.19
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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-(5-methylfuro[2,3-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 58570636) is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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-(5-methylfuro[2,3-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-(5-methylfuro[2,3-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 Cc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc2cn1.
What is the InChIKey of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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 VFQLYTKIIGJHDQ-IONDEXAJSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-11-5-13-7-16(34-17(13)8-28-11)18-12(2)30-22(29-10-24(25,26)27)32-21(18)31-15-6-14(9-33)19-20(15)36-23(3,4)35-19/h5,7-8,14-15,19-20,33H,6,9-10H2,1-4H3,(H2,29,30,31,32)/t14-,15-,19-,20+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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-(5-methylfuro[2,3-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 507.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-(5-methylfuro[2,3-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 58570636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).