[(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate

C19H25BrN4O8S — CID 154520392

IUPAC[(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Br
InChIInChI=1S/C19H25BrN4O8S/c1-10(25)31-13-8-29-17-14(9-30-16(13)17)32-18(26)15-12(20)7-21-19(23-15)22-11-3-5-24(6-4-11)33(2,27)28/h7,11,13-14,16-17H,3-6,8-9H2,1-2H3,(H,21,22,23)/t13-,14-,16+,17+/m0/s1
InChIKeyPDKSEZSCRPXDRY-XJNFMUPTSA-N
MW549.40 g/mol
LogP0.33
Rot. Bonds6

About [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate

[(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate (PubChem CID 154520392) has the molecular formula C19H25BrN4O8S and a molecular weight of 549.40 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate
PubChem CID154520392
Molecular FormulaC19H25BrN4O8S
Molecular Weight549.40 g/mol
Exact Mass548.06
IUPAC Name[(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Br
InChIInChI=1S/C19H25BrN4O8S/c1-10(25)31-13-8-29-17-14(9-30-16(13)17)32-18(26)15-12(20)7-21-19(23-15)22-11-3-5-24(6-4-11)33(2,27)28/h7,11,13-14,16-17H,3-6,8-9H2,1-2H3,(H,21,22,23)/t13-,14-,16+,17+/m0/s1
InChIKeyPDKSEZSCRPXDRY-XJNFMUPTSA-N
XLogP0.33
TPSA146.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.40
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate 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 [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate?
The IUPAC name of [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate (CID 154520392) is [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate is CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Br.
What is the InChIKey of [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate?
The InChIKey is PDKSEZSCRPXDRY-XJNFMUPTSA-N. The full InChI is InChI=1S/C19H25BrN4O8S/c1-10(25)31-13-8-29-17-14(9-30-16(13)17)32-18(26)15-12(20)7-21-19(23-15)22-11-3-5-24(6-4-11)33(2,27)28/h7,11,13-14,16-17H,3-6,8-9H2,1-2H3,(H,21,22,23)/t13-,14-,16+,17+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate?
[(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate has a molecular weight of 549.40 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 154520392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).