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

C27H32FN11O2 — CID 118031907

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-morpholin-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]5CNCCO5)c4)n3)CC2)nc1
InChIInChI=1S/C27H32FN11O2/c1-27(40,19-2-4-21(28)5-3-19)20-12-30-25(31-13-20)37-7-9-38(10-8-37)26-33-18-32-24(36-26)35-22-14-34-39(16-22)17-23-15-29-6-11-41-23/h2-5,12-14,16,18,23,29,40H,6-11,15,17H2,1H3,(H,32,33,35,36)/t23-,27-/m0/s1
InChIKeyMBVVWMHCEDORPN-HOFKKMOUSA-N
MW561.63 g/mol
LogP1.31
Rot. Bonds8

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-morpholin-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)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118031907) has the molecular formula C27H32FN11O2 and a molecular weight of 561.63 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[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(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118031907
Molecular FormulaC27H32FN11O2
Molecular Weight561.63 g/mol
Exact Mass561.27
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-morpholin-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]5CNCCO5)c4)n3)CC2)nc1
InChIInChI=1S/C27H32FN11O2/c1-27(40,19-2-4-21(28)5-3-19)20-12-30-25(31-13-20)37-7-9-38(10-8-37)26-33-18-32-24(36-26)35-22-14-34-39(16-22)17-23-15-29-6-11-41-23/h2-5,12-14,16,18,23,29,40H,6-11,15,17H2,1H3,(H,32,33,35,36)/t23-,27-/m0/s1
InChIKeyMBVVWMHCEDORPN-HOFKKMOUSA-N
XLogP1.31
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[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 (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[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 (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118031907) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[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 (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[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 (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-morpholin-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]5CNCCO5)c4)n3)CC2)nc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[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 MBVVWMHCEDORPN-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H32FN11O2/c1-27(40,19-2-4-21(28)5-3-19)20-12-30-25(31-13-20)37-7-9-38(10-8-37)26-33-18-32-24(36-26)35-22-14-34-39(16-22)17-23-15-29-6-11-41-23/h2-5,12-14,16,18,23,29,40H,6-11,15,17H2,1H3,(H,32,33,35,36)/t23-,27-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-morpholin-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)-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 561.63 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[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 118031907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).