2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

C22H34F4N6O3 — CID 168860497

IUPAC2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
SMILESCC[C@@H](Nc1ncnc(NC[C@]2(O)CCN(CC(N)=O)C[C@H]2O)c1F)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H34F4N6O3/c1-2-15(13-3-5-14(6-4-13)22(24,25)26)31-20-18(23)19(29-12-30-20)28-11-21(35)7-8-32(9-16(21)33)10-17(27)34/h12-16,33,35H,2-11H2,1H3,(H2,27,34)(H2,28,29,30,31)/t13?,14?,15-,16-,21-/m1/s1
InChIKeyPPMSPDHXJXOOCW-BRUDFBRYSA-N
MW506.55 g/mol
LogP1.87
Rot. Bonds9

About 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (PubChem CID 168860497) has the molecular formula C22H34F4N6O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
PubChem CID168860497
Molecular FormulaC22H34F4N6O3
Molecular Weight506.55 g/mol
Exact Mass506.26
IUPAC Name2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
SMILESCC[C@@H](Nc1ncnc(NC[C@]2(O)CCN(CC(N)=O)C[C@H]2O)c1F)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H34F4N6O3/c1-2-15(13-3-5-14(6-4-13)22(24,25)26)31-20-18(23)19(29-12-30-20)28-11-21(35)7-8-32(9-16(21)33)10-17(27)34/h12-16,33,35H,2-11H2,1H3,(H2,27,34)(H2,28,29,30,31)/t13?,14?,15-,16-,21-/m1/s1
InChIKeyPPMSPDHXJXOOCW-BRUDFBRYSA-N
XLogP1.87
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide with MolForge

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Related Compounds

2-[(3R)-4-[[[6-[ethyl-[(2S)-2-ethyl-6,6,6-trifluoro-5-methylhexyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
CID 156872266
(3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
CID 175842447
2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872275
2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 165083014
2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872283
2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide
CID 159060680
2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166771452
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506175
2-(1-cyclohexylpropylamino)-3-fluoropyridine-4-carboxylic acid
CID 105382250
2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 168678308
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511714
2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511704

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (CID 168860497) is 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is CC[C@@H](Nc1ncnc(NC[C@]2(O)CCN(CC(N)=O)C[C@H]2O)c1F)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
The InChIKey is PPMSPDHXJXOOCW-BRUDFBRYSA-N. The full InChI is InChI=1S/C22H34F4N6O3/c1-2-15(13-3-5-14(6-4-13)22(24,25)26)31-20-18(23)19(29-12-30-20)28-11-21(35)7-8-32(9-16(21)33)10-17(27)34/h12-16,33,35H,2-11H2,1H3,(H2,27,34)(H2,28,29,30,31)/t13?,14?,15-,16-,21-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide has a molecular weight of 506.55 g/mol, XLogP of 1.87, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[[5-fluoro-6-[[(1R)-1-[4-(trifluoromethyl)cyclohexyl]propyl]amino]pyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 168860497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).