3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

C20H22F2N4O2 — CID 156753229

IUPAC3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESCc1nc(N)ncc1/C(F)=C/c1cc(C(=O)N[C@H]2CCCC[C@@H]2O)ccc1F
InChIInChI=1S/C20H22F2N4O2/c1-11-14(10-24-20(23)25-11)16(22)9-13-8-12(6-7-15(13)21)19(28)26-17-4-2-3-5-18(17)27/h6-10,17-18,27H,2-5H2,1H3,(H,26,28)(H2,23,24,25)/b16-9-/t17-,18-/m0/s1
InChIKeyWMZWOJHNTVQPMB-FHMFCWSGSA-N
MW388.42 g/mol
LogP3.01
Rot. Bonds4

About 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (PubChem CID 156753229) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound Name3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
PubChem CID156753229
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESCc1nc(N)ncc1/C(F)=C/c1cc(C(=O)N[C@H]2CCCC[C@@H]2O)ccc1F
InChIInChI=1S/C20H22F2N4O2/c1-11-14(10-24-20(23)25-11)16(22)9-13-8-12(6-7-15(13)21)19(28)26-17-4-2-3-5-18(17)27/h6-10,17-18,27H,2-5H2,1H3,(H,26,28)(H2,23,24,25)/b16-9-/t17-,18-/m0/s1
InChIKeyWMZWOJHNTVQPMB-FHMFCWSGSA-N
XLogP3.01
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrimidylpyrrole, 10b
CID 44481493
Pyrimidylpyrrole, 9d
CID 44481769
N-((cis)-4-(4-(dimethylamino)-5-ethylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 45485029
1-[2-Hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71728075
2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 72793400
4-[[4-[(4-Hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 166632630
US10844044, Example 255
CID 146457697
3-(pyrimidin-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
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6-(4-fluorophenyl)-2-hydroxy-7-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 44393058
N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 46877606
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 58072589
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The IUPAC name of 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (CID 156753229) is 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is Cc1nc(N)ncc1/C(F)=C/c1cc(C(=O)N[C@H]2CCCC[C@@H]2O)ccc1F.
What is the InChIKey of 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The InChIKey is WMZWOJHNTVQPMB-FHMFCWSGSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-11-14(10-24-20(23)25-11)16(22)9-13-8-12(6-7-15(13)21)19(28)26-17-4-2-3-5-18(17)27/h6-10,17-18,27H,2-5H2,1H3,(H,26,28)(H2,23,24,25)/b16-9-/t17-,18-/m0/s1.
What are the key properties of 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide has a molecular weight of 388.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(2-amino-4-methylpyrimidin-5-yl)-2-fluoroethenyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is sourced from PubChem (CID 156753229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).