N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

C19H26ClF3N4O5S — CID 163595107

IUPACN-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C19H26ClF3N4O5S/c1-4-7-33-17-26-14(20)11(25-16(29)19(21,22)23)15(27-17)24-9-8-10(30-6-5-28)13-12(9)31-18(2,3)32-13/h9-10,12-13,28H,4-8H2,1-3H3,(H,25,29)(H,24,26,27)/t9-,10+,12+,13-/m1/s1
InChIKeyGSTIPMQMCULLEN-RSLMWUCJSA-N
MW514.95 g/mol
LogP3.21
Rot. Bonds9

About N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 163595107) has the molecular formula C19H26ClF3N4O5S and a molecular weight of 514.95 g/mol. Its IUPAC name is N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
PubChem CID163595107
Molecular FormulaC19H26ClF3N4O5S
Molecular Weight514.95 g/mol
Exact Mass514.13
IUPAC NameN-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C19H26ClF3N4O5S/c1-4-7-33-17-26-14(20)11(25-16(29)19(21,22)23)15(27-17)24-9-8-10(30-6-5-28)13-12(9)31-18(2,3)32-13/h9-10,12-13,28H,4-8H2,1-3H3,(H,25,29)(H,24,26,27)/t9-,10+,12+,13-/m1/s1
InChIKeyGSTIPMQMCULLEN-RSLMWUCJSA-N
XLogP3.21
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (CID 163595107) is N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is CCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GSTIPMQMCULLEN-RSLMWUCJSA-N. The full InChI is InChI=1S/C19H26ClF3N4O5S/c1-4-7-33-17-26-14(20)11(25-16(29)19(21,22)23)15(27-17)24-9-8-10(30-6-5-28)13-12(9)31-18(2,3)32-13/h9-10,12-13,28H,4-8H2,1-3H3,(H,25,29)(H,24,26,27)/t9-,10+,12+,13-/m1/s1.
What are the key properties of N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 514.95 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 163595107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).