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

C28H34FN11O2 — CID 118031464

IUPAC(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCc1c(Nc2ncnc(N3CCN(c4ncc([C@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@@H]1CNCCO1
InChIInChI=1S/C28H34FN11O2/c1-19-24(16-35-40(19)17-23-15-30-7-12-42-23)36-25-33-18-34-27(37-25)39-10-8-38(9-11-39)26-31-13-21(14-32-26)28(2,41)20-3-5-22(29)6-4-20/h3-6,13-14,16,18,23,30,41H,7-12,15,17H2,1-2H3,(H,33,34,36,37)/t23-,28+/m0/s1
InChIKeyYPQMRTHCLVBYKN-NEKDWFFYSA-N
MW575.65 g/mol
LogP1.62
Rot. Bonds8

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

(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118031464) has the molecular formula C28H34FN11O2 and a molecular weight of 575.65 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118031464
Molecular FormulaC28H34FN11O2
Molecular Weight575.65 g/mol
Exact Mass575.29
IUPAC Name(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCc1c(Nc2ncnc(N3CCN(c4ncc([C@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@@H]1CNCCO1
InChIInChI=1S/C28H34FN11O2/c1-19-24(16-35-40(19)17-23-15-30-7-12-42-23)36-25-33-18-34-27(37-25)39-10-8-38(9-11-39)26-31-13-21(14-32-26)28(2,41)20-3-5-22(29)6-4-20/h3-6,13-14,16,18,23,30,41H,7-12,15,17H2,1-2H3,(H,33,34,36,37)/t23-,28+/m0/s1
InChIKeyYPQMRTHCLVBYKN-NEKDWFFYSA-N
XLogP1.62
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118031464) is (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-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 (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cc1c(Nc2ncnc(N3CCN(c4ncc([C@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@@H]1CNCCO1.
What is the InChIKey of (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is YPQMRTHCLVBYKN-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H34FN11O2/c1-19-24(16-35-40(19)17-23-15-30-7-12-42-23)36-25-33-18-34-27(37-25)39-10-8-38(9-11-39)26-31-13-21(14-32-26)28(2,41)20-3-5-22(29)6-4-20/h3-6,13-14,16,18,23,30,41H,7-12,15,17H2,1-2H3,(H,33,34,36,37)/t23-,28+/m0/s1.
What are the key properties of (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-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 575.65 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-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 118031464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).