4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine

C17H25ClF2N4O3S — CID 89411652

IUPAC4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCC(F)F)[C@H]3OC(C)(C)OC23)n1
InChIInChI=1S/C17H25ClF2N4O3S/c1-4-5-28-16-23-14(18)11(21)15(24-16)22-8-6-9(25-7-10(19)20)13-12(8)26-17(2,3)27-13/h8-10,12-13H,4-7,21H2,1-3H3,(H,22,23,24)/t8-,9+,12?,13-/m1/s1
InChIKeyRSBDIXVWCFQRAH-CEWYYZTQSA-N
MW438.93 g/mol
LogP3.57
Rot. Bonds8

About 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine

4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine (PubChem CID 89411652) has the molecular formula C17H25ClF2N4O3S and a molecular weight of 438.93 g/mol. Its IUPAC name is 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
PubChem CID89411652
Molecular FormulaC17H25ClF2N4O3S
Molecular Weight438.93 g/mol
Exact Mass438.13
IUPAC Name4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCC(F)F)[C@H]3OC(C)(C)OC23)n1
InChIInChI=1S/C17H25ClF2N4O3S/c1-4-5-28-16-23-14(18)11(21)15(24-16)22-8-6-9(25-7-10(19)20)13-12(8)26-17(2,3)27-13/h8-10,12-13H,4-7,21H2,1-3H3,(H,22,23,24)/t8-,9+,12?,13-/m1/s1
InChIKeyRSBDIXVWCFQRAH-CEWYYZTQSA-N
XLogP3.57
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine 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 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine (CID 89411652) is 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine is CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCC(F)F)[C@H]3OC(C)(C)OC23)n1.
What is the InChIKey of 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine?
The InChIKey is RSBDIXVWCFQRAH-CEWYYZTQSA-N. The full InChI is InChI=1S/C17H25ClF2N4O3S/c1-4-5-28-16-23-14(18)11(21)15(24-16)22-8-6-9(25-7-10(19)20)13-12(8)26-17(2,3)27-13/h8-10,12-13H,4-7,21H2,1-3H3,(H,22,23,24)/t8-,9+,12?,13-/m1/s1.
What are the key properties of 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine?
4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine has a molecular weight of 438.93 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3aR,4S,6R)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 89411652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).