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

C23H25FN10O — CID 118031554

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCn1cc(Nc2ncnc(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cn1
InChIInChI=1S/C23H25FN10O/c1-23(35,16-3-5-18(24)6-4-16)17-11-25-21(26-12-17)33-7-9-34(10-8-33)22-28-15-27-20(31-22)30-19-13-29-32(2)14-19/h3-6,11-15,35H,7-10H2,1-2H3,(H,27,28,30,31)/t23-/m0/s1
InChIKeyIVDBBAXPHNAHMC-QHCPKHFHSA-N
MW476.52 g/mol
LogP1.86
Rot. Bonds6

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118031554) has the molecular formula C23H25FN10O and a molecular weight of 476.52 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118031554
Molecular FormulaC23H25FN10O
Molecular Weight476.52 g/mol
Exact Mass476.22
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCn1cc(Nc2ncnc(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cn1
InChIInChI=1S/C23H25FN10O/c1-23(35,16-3-5-18(24)6-4-16)17-11-25-21(26-12-17)33-7-9-34(10-8-33)22-28-15-27-20(31-22)30-19-13-29-32(2)14-19/h3-6,11-15,35H,7-10H2,1-2H3,(H,27,28,30,31)/t23-/m0/s1
InChIKeyIVDBBAXPHNAHMC-QHCPKHFHSA-N
XLogP1.86
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118031554) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cn1cc(Nc2ncnc(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cn1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is IVDBBAXPHNAHMC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25FN10O/c1-23(35,16-3-5-18(24)6-4-16)17-11-25-21(26-12-17)33-7-9-34(10-8-33)22-28-15-27-20(31-22)30-19-13-29-32(2)14-19/h3-6,11-15,35H,7-10H2,1-2H3,(H,27,28,30,31)/t23-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 476.52 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118031554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).