7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C23H24F4N6O2 — CID 177087745

IUPAC7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESCN(c1cnc(-c2cc3ncn(CC(F)(F)F)c(=O)c3cc2O)cn1)[C@H]1CC2CCCC(N2)[C@H]1F
InChIInChI=1S/C23H24F4N6O2/c1-32(18-5-12-3-2-4-15(31-12)21(18)24)20-9-28-17(8-29-20)13-6-16-14(7-19(13)34)22(35)33(11-30-16)10-23(25,26)27/h6-9,11-12,15,18,21,31,34H,2-5,10H2,1H3/t12?,15?,18-,21+/m0/s1
InChIKeyCFFHFMCDZHGIQN-LAPZQWQNSA-N
MW492.48 g/mol
LogP3.18
Rot. Bonds4

About 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one

7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 177087745) has the molecular formula C23H24F4N6O2 and a molecular weight of 492.48 g/mol. Its IUPAC name is 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID177087745
Molecular FormulaC23H24F4N6O2
Molecular Weight492.48 g/mol
Exact Mass492.19
IUPAC Name7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESCN(c1cnc(-c2cc3ncn(CC(F)(F)F)c(=O)c3cc2O)cn1)[C@H]1CC2CCCC(N2)[C@H]1F
InChIInChI=1S/C23H24F4N6O2/c1-32(18-5-12-3-2-4-15(31-12)21(18)24)20-9-28-17(8-29-20)13-6-16-14(7-19(13)34)22(35)33(11-30-16)10-23(25,26)27/h6-9,11-12,15,18,21,31,34H,2-5,10H2,1H3/t12?,15?,18-,21+/m0/s1
InChIKeyCFFHFMCDZHGIQN-LAPZQWQNSA-N
XLogP3.18
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one with MolForge

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Related Compounds

4-fluoro-2-[5-[[(1S,2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
CID 167368633
6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
CID 154677080
7-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-3-(trideuteriomethyl)quinazolin-4-one
CID 169299760
4-fluoro-2-[5-[[(2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-5-yl)phenol
CID 167368348
6-[2-fluoro-4-[5-[[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368302
6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368221
5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol
CID 167368206
5-(1-cyclopropylpyrazol-4-yl)-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol
CID 167367825
2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide
CID 167368628
2-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
CID 167368122
(4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one
CID 167368439
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167368094

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 177087745) is 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one is CN(c1cnc(-c2cc3ncn(CC(F)(F)F)c(=O)c3cc2O)cn1)[C@H]1CC2CCCC(N2)[C@H]1F.
What is the InChIKey of 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is CFFHFMCDZHGIQN-LAPZQWQNSA-N. The full InChI is InChI=1S/C23H24F4N6O2/c1-32(18-5-12-3-2-4-15(31-12)21(18)24)20-9-28-17(8-29-20)13-6-16-14(7-19(13)34)22(35)33(11-30-16)10-23(25,26)27/h6-9,11-12,15,18,21,31,34H,2-5,10H2,1H3/t12?,15?,18-,21+/m0/s1.
What are the key properties of 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 492.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 177087745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).