(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

C17H20FN5O2 — CID 97422685

IUPAC(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncc(F)cn2)C3)n1
InChIInChI=1S/C17H20FN5O2/c1-12-2-5-19-16(22-12)25-11-17-4-7-24-14(17)3-6-23(10-17)15-20-8-13(18)9-21-15/h2,5,8-9,14H,3-4,6-7,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyCZAXQBUYSZXHQG-PBHICJAKSA-N
MW345.38 g/mol
LogP1.78
Rot. Bonds4

About (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 97422685) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID97422685
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncc(F)cn2)C3)n1
InChIInChI=1S/C17H20FN5O2/c1-12-2-5-19-16(22-12)25-11-17-4-7-24-14(17)3-6-23(10-17)15-20-8-13(18)9-21-15/h2,5,8-9,14H,3-4,6-7,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyCZAXQBUYSZXHQG-PBHICJAKSA-N
XLogP1.78
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (CID 97422685) is (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
What is the SMILES notation for (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is Cc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncc(F)cn2)C3)n1.
What is the InChIKey of (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is CZAXQBUYSZXHQG-PBHICJAKSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-12-2-5-19-16(22-12)25-11-17-4-7-24-14(17)3-6-23(10-17)15-20-8-13(18)9-21-15/h2,5,8-9,14H,3-4,6-7,10-11H2,1H3/t14-,17+/m1/s1.
What are the key properties of (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 345.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 97422685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).