[(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol

C20H31FN4O3 — CID 162735141

IUPAC[(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol
SMILESCOC(O)N1[C@H](C)C[C@H](N)[C@@H]1CO[C@H]1CC[C@]2(c3ncc(F)cn3)[C@H](C1)[C@@H]2C
InChIInChI=1S/C20H31FN4O3/c1-11-6-16(22)17(25(11)19(26)27-3)10-28-14-4-5-20(12(2)15(20)7-14)18-23-8-13(21)9-24-18/h8-9,11-12,14-17,19,26H,4-7,10,22H2,1-3H3/t11-,12+,14+,15-,16+,17+,19?,20-/m1/s1
InChIKeyAONUGWQGMWBTFR-AXBOWFNNSA-N
MW394.49 g/mol
LogP1.40
Rot. Bonds6

About [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol

[(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol (PubChem CID 162735141) has the molecular formula C20H31FN4O3 and a molecular weight of 394.49 g/mol. Its IUPAC name is [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol.

Molecular Properties

Compound Name[(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol
PubChem CID162735141
Molecular FormulaC20H31FN4O3
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Name[(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol
SMILESCOC(O)N1[C@H](C)C[C@H](N)[C@@H]1CO[C@H]1CC[C@]2(c3ncc(F)cn3)[C@H](C1)[C@@H]2C
InChIInChI=1S/C20H31FN4O3/c1-11-6-16(22)17(25(11)19(26)27-3)10-28-14-4-5-20(12(2)15(20)7-14)18-23-8-13(21)9-24-18/h8-9,11-12,14-17,19,26H,4-7,10,22H2,1-3H3/t11-,12+,14+,15-,16+,17+,19?,20-/m1/s1
InChIKeyAONUGWQGMWBTFR-AXBOWFNNSA-N
XLogP1.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol?
The IUPAC name of [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol (CID 162735141) is [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol.
What is the SMILES notation for [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol?
The canonical SMILES for [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol is COC(O)N1[C@H](C)C[C@H](N)[C@@H]1CO[C@H]1CC[C@]2(c3ncc(F)cn3)[C@H](C1)[C@@H]2C.
What is the InChIKey of [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol?
The InChIKey is AONUGWQGMWBTFR-AXBOWFNNSA-N. The full InChI is InChI=1S/C20H31FN4O3/c1-11-6-16(22)17(25(11)19(26)27-3)10-28-14-4-5-20(12(2)15(20)7-14)18-23-8-13(21)9-24-18/h8-9,11-12,14-17,19,26H,4-7,10,22H2,1-3H3/t11-,12+,14+,15-,16+,17+,19?,20-/m1/s1.
What are the key properties of [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol?
[(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol has a molecular weight of 394.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol is sourced from PubChem (CID 162735141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).