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

C20H19F3N6O4 — CID 171558834

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncc2ccccc2n1
InChIInChI=1S/C20H19F3N6O4/c21-20(22,23)14-7-24-8-15(29-14)27-12-9-33-13(17(31)16(12)30)6-26-19(32)18-25-5-10-3-1-2-4-11(10)28-18/h1-5,7-8,12-13,16-17,30-31H,6,9H2,(H,26,32)(H,27,29)/t12-,13+,16+,17-/m0/s1
InChIKeyFVESZNNHDNPGTF-IXKJSCDLSA-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-2-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-2-carboxamide (PubChem CID 171558834) 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-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-2-carboxamide
PubChem CID171558834
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-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncc2ccccc2n1
InChIInChI=1S/C20H19F3N6O4/c21-20(22,23)14-7-24-8-15(29-14)27-12-9-33-13(17(31)16(12)30)6-26-19(32)18-25-5-10-3-1-2-4-11(10)28-18/h1-5,7-8,12-13,16-17,30-31H,6,9H2,(H,26,32)(H,27,29)/t12-,13+,16+,17-/m0/s1
InChIKeyFVESZNNHDNPGTF-IXKJSCDLSA-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-2-carboxamide with MolForge

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Related Compounds

US20240300937, Example 13
CID 172150110
2-[2-[[2-[6-(Trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]amino]ethoxy]ethanol
CID 19392287
N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[2,3-d]pyrimidine-2-carboxamide
CID 60107439
2,2-difluoro-1-[(2R)-2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
CID 71113385
2,2-Difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
CID 78012245
[(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate
CID 90744598
N-[3-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 117910490
N-[3-[7-fluoro-2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 117910491
N-[3-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 117910505
N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162767
N-[2-[7-fluoro-2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162769
N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162985

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-2-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-2-carboxamide (CID 171558834) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-2-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-2-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-2-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncc2ccccc2n1.
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-2-carboxamide?
The InChIKey is FVESZNNHDNPGTF-IXKJSCDLSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c21-20(22,23)14-7-24-8-15(29-14)27-12-9-33-13(17(31)16(12)30)6-26-19(32)18-25-5-10-3-1-2-4-11(10)28-18/h1-5,7-8,12-13,16-17,30-31H,6,9H2,(H,26,32)(H,27,29)/t12-,13+,16+,17-/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-2-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-2-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-2-carboxamide is sourced from PubChem (CID 171558834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).