N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide

C20H19F3N6O4 — CID 171556979

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc2ncncc2c1
InChIInChI=1S/C20H19F3N6O4/c21-20(22,23)15-6-24-7-16(29-15)28-13-8-33-14(18(31)17(13)30)5-26-19(32)10-1-2-12-11(3-10)4-25-9-27-12/h1-4,6-7,9,13-14,17-18,30-31H,5,8H2,(H,26,32)(H,28,29)/t13-,14+,17+,18-/m0/s1
InChIKeyJNYRIZVVNDMQLI-JFTQMJAMSA-N
MW464.40 g/mol
LogP0.77
Rot. Bonds5

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide (PubChem CID 171556979) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide
PubChem CID171556979
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc2ncncc2c1
InChIInChI=1S/C20H19F3N6O4/c21-20(22,23)15-6-24-7-16(29-15)28-13-8-33-14(18(31)17(13)30)5-26-19(32)10-1-2-12-11(3-10)4-25-9-27-12/h1-4,6-7,9,13-14,17-18,30-31H,5,8H2,(H,26,32)(H,28,29)/t13-,14+,17+,18-/m0/s1
InChIKeyJNYRIZVVNDMQLI-JFTQMJAMSA-N
XLogP0.77
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

8-[(1S)-1-(3-fluoroanilino)ethyl]-N-(2-hydroxyethyl)-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029965
8-[(1R)-1-(3-fluoroanilino)ethyl]-N-(2-hydroxyethyl)-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029966
US8653087, III-349
CID 68036114
N-[5-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90442611
N-[5-[2-[[(2S)-2-hydroxypropyl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456389
N-[5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90461316
N-[5-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90461553
N-[5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609676
2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]-3-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 286483
N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 46881544
US8653087, III-324
CID 68036081
3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-(2-hydroxyethyl)benzamide
CID 86703899

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide (CID 171556979) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc2ncncc2c1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide?
The InChIKey is JNYRIZVVNDMQLI-JFTQMJAMSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c21-20(22,23)15-6-24-7-16(29-15)28-13-8-33-14(18(31)17(13)30)5-26-19(32)10-1-2-12-11(3-10)4-25-9-27-12/h1-4,6-7,9,13-14,17-18,30-31H,5,8H2,(H,26,32)(H,28,29)/t13-,14+,17+,18-/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide is sourced from PubChem (CID 171556979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).