(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C28H33FN10O2 — CID 159111669

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESC[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CCCCO5)c4)n3)CC2)nc1
InChIInChI=1S/C28H33FN10O2/c1-28(40,20-5-7-22(29)8-6-20)21-14-30-26(31-15-21)37-9-11-38(12-10-37)27-33-19-32-25(36-27)35-23-16-34-39(17-23)18-24-4-2-3-13-41-24/h5-8,14-17,19,24,40H,2-4,9-13,18H2,1H3,(H,32,33,35,36)/t24-,28-/m0/s1
InChIKeyUSFVHRRSQRIPTG-CUBQBAPOSA-N
MW560.64 g/mol
LogP2.89
Rot. Bonds8

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 159111669) has the molecular formula C28H33FN10O2 and a molecular weight of 560.64 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID159111669
Molecular FormulaC28H33FN10O2
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESC[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CCCCO5)c4)n3)CC2)nc1
InChIInChI=1S/C28H33FN10O2/c1-28(40,20-5-7-22(29)8-6-20)21-14-30-26(31-15-21)37-9-11-38(12-10-37)27-33-19-32-25(36-27)35-23-16-34-39(17-23)18-24-4-2-3-13-41-24/h5-8,14-17,19,24,40H,2-4,9-13,18H2,1H3,(H,32,33,35,36)/t24-,28-/m0/s1
InChIKeyUSFVHRRSQRIPTG-CUBQBAPOSA-N
XLogP2.89
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol with MolForge

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Related Compounds

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-6H-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 141663463
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032894
US10336761, Example 277
CID 126484174
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032953
1-(4-Fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 168264417
(4-Fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 168264455
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[5-[methyl(3-morpholin-4-ylpropyl)amino]-2-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68560316
2-(2,4-Difluorophenyl)-3-[4-[6-[methyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25131417
[6-[1-[4-[[4-(3-Fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol
CID 25222151
4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol
CID 58425563
1-(2-Fluorophenyl)-1-[2-methoxy-6-[2-(1-methylpyrazol-4-yl)-5,8-dihydropyrido[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]ethanol
CID 68311582
3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
CID 90251961

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 159111669) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CCCCO5)c4)n3)CC2)nc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is USFVHRRSQRIPTG-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H33FN10O2/c1-28(40,20-5-7-22(29)8-6-20)21-14-30-26(31-15-21)37-9-11-38(12-10-37)27-33-19-32-25(36-27)35-23-16-34-39(17-23)18-24-4-2-3-13-41-24/h5-8,14-17,19,24,40H,2-4,9-13,18H2,1H3,(H,32,33,35,36)/t24-,28-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 560.64 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 159111669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).