(2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine

C28H29FN10OS — CID 118023128

IUPAC(2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
SMILESFc1ccccc1Sc1cnc(N2CCN(c3ncnc4ccc(-c5cnn(C[C@@H]6CNCCO6)c5)n34)CC2)nc1
InChIInChI=1S/C28H29FN10OS/c29-23-3-1-2-4-25(23)41-22-15-31-27(32-16-22)36-8-10-37(11-9-36)28-34-19-33-26-6-5-24(39(26)28)20-13-35-38(17-20)18-21-14-30-7-12-40-21/h1-6,13,15-17,19,21,30H,7-12,14,18H2/t21-/m0/s1
InChIKeyGMIMUMKGAYLPFH-NRFANRHFSA-N
MW572.67 g/mol
LogP2.99
Rot. Bonds7

About (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine

(2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine (PubChem CID 118023128) has the molecular formula C28H29FN10OS and a molecular weight of 572.67 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
PubChem CID118023128
Molecular FormulaC28H29FN10OS
Molecular Weight572.67 g/mol
Exact Mass572.22
IUPAC Name(2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
SMILESFc1ccccc1Sc1cnc(N2CCN(c3ncnc4ccc(-c5cnn(C[C@@H]6CNCCO6)c5)n34)CC2)nc1
InChIInChI=1S/C28H29FN10OS/c29-23-3-1-2-4-25(23)41-22-15-31-27(32-16-22)36-8-10-37(11-9-36)28-34-19-33-26-6-5-24(39(26)28)20-13-35-38(17-20)18-21-14-30-7-12-40-21/h1-6,13,15-17,19,21,30H,7-12,14,18H2/t21-/m0/s1
InChIKeyGMIMUMKGAYLPFH-NRFANRHFSA-N
XLogP2.99
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?
The IUPAC name of (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine (CID 118023128) is (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine.
What is the SMILES notation for (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?
The canonical SMILES for (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine is Fc1ccccc1Sc1cnc(N2CCN(c3ncnc4ccc(-c5cnn(C[C@@H]6CNCCO6)c5)n34)CC2)nc1.
What is the InChIKey of (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?
The InChIKey is GMIMUMKGAYLPFH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29FN10OS/c29-23-3-1-2-4-25(23)41-22-15-31-27(32-16-22)36-8-10-37(11-9-36)28-34-19-33-26-6-5-24(39(26)28)20-13-35-38(17-20)18-21-14-30-7-12-40-21/h1-6,13,15-17,19,21,30H,7-12,14,18H2/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?
(2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine has a molecular weight of 572.67 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-6-yl]pyrazol-1-yl]methyl]morpholine is sourced from PubChem (CID 118023128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).