[(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C13H17ClFN3O3 — CID 87157087

IUPAC[(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(Cl)ncc3F)[C@@H]2O1
InChIInChI=1S/C13H17ClFN3O3/c1-13(2)20-9-6(5-19)3-8(10(9)21-13)17-11-7(15)4-16-12(14)18-11/h4,6,8-10,19H,3,5H2,1-2H3,(H,16,17,18)/t6-,8-,9-,10+/m1/s1
InChIKeyPMASWWRLDJMIHG-QQRDMOCMSA-N
MW317.75 g/mol
LogP1.58
Rot. Bonds3

About [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 87157087) has the molecular formula C13H17ClFN3O3 and a molecular weight of 317.75 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID87157087
Molecular FormulaC13H17ClFN3O3
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC Name[(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(Cl)ncc3F)[C@@H]2O1
InChIInChI=1S/C13H17ClFN3O3/c1-13(2)20-9-6(5-19)3-8(10(9)21-13)17-11-7(15)4-16-12(14)18-11/h4,6,8-10,19H,3,5H2,1-2H3,(H,16,17,18)/t6-,8-,9-,10+/m1/s1
InChIKeyPMASWWRLDJMIHG-QQRDMOCMSA-N
XLogP1.58
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-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)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 87157087) is [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(Cl)ncc3F)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is PMASWWRLDJMIHG-QQRDMOCMSA-N. The full InChI is InChI=1S/C13H17ClFN3O3/c1-13(2)20-9-6(5-19)3-8(10(9)21-13)17-11-7(15)4-16-12(14)18-11/h4,6,8-10,19H,3,5H2,1-2H3,(H,16,17,18)/t6-,8-,9-,10+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 317.75 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 87157087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).