4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine

C20H23FN6O — CID 70019427

IUPAC4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine
SMILESNc1nccc(C[C@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C20H23FN6O/c21-14-2-4-18-17(10-14)19(25-28-18)27-8-7-26-11-13(1-3-16(26)12-27)9-15-5-6-23-20(22)24-15/h2,4-6,10,13,16H,1,3,7-9,11-12H2,(H2,22,23,24)/t13-,16+/m1/s1
InChIKeyLBJKATTXJRYUGQ-CJNGLKHVSA-N
MW382.44 g/mol
LogP2.48
Rot. Bonds3

About 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine

4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine (PubChem CID 70019427) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine
PubChem CID70019427
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine
SMILESNc1nccc(C[C@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C20H23FN6O/c21-14-2-4-18-17(10-14)19(25-28-18)27-8-7-26-11-13(1-3-16(26)12-27)9-15-5-6-23-20(22)24-15/h2,4-6,10,13,16H,1,3,7-9,11-12H2,(H2,22,23,24)/t13-,16+/m1/s1
InChIKeyLBJKATTXJRYUGQ-CJNGLKHVSA-N
XLogP2.48
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine (CID 70019427) is 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine is Nc1nccc(C[C@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1.
What is the InChIKey of 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine?
The InChIKey is LBJKATTXJRYUGQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H23FN6O/c21-14-2-4-18-17(10-14)19(25-28-18)27-8-7-26-11-13(1-3-16(26)12-27)9-15-5-6-23-20(22)24-15/h2,4-6,10,13,16H,1,3,7-9,11-12H2,(H2,22,23,24)/t13-,16+/m1/s1.
What are the key properties of 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine?
4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine has a molecular weight of 382.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 70019427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).