(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol

C24H27FN10OS — CID 118031370

IUPAC(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
SMILESCc1nn(C[C@H](C)O)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1
InChIInChI=1S/C24H27FN10OS/c1-16(36)13-35-14-20(17(2)32-35)30-22-28-15-29-24(31-22)34-9-7-33(8-10-34)23-26-11-18(12-27-23)37-21-6-4-3-5-19(21)25/h3-6,11-12,14-16,36H,7-10,13H2,1-2H3,(H,28,29,30,31)/t16-/m0/s1
InChIKeyKIRZDWMKVUUQKY-INIZCTEOSA-N
MW522.61 g/mol
LogP2.91
Rot. Bonds8

About (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol

(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol (PubChem CID 118031370) has the molecular formula C24H27FN10OS and a molecular weight of 522.61 g/mol. Its IUPAC name is (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
PubChem CID118031370
Molecular FormulaC24H27FN10OS
Molecular Weight522.61 g/mol
Exact Mass522.21
IUPAC Name(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
SMILESCc1nn(C[C@H](C)O)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1
InChIInChI=1S/C24H27FN10OS/c1-16(36)13-35-14-20(17(2)32-35)30-22-28-15-29-24(31-22)34-9-7-33(8-10-34)23-26-11-18(12-27-23)37-21-6-4-3-5-19(21)25/h3-6,11-12,14-16,36H,7-10,13H2,1-2H3,(H,28,29,30,31)/t16-/m0/s1
InChIKeyKIRZDWMKVUUQKY-INIZCTEOSA-N
XLogP2.91
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol (CID 118031370) is (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol is Cc1nn(C[C@H](C)O)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1.
What is the InChIKey of (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?
The InChIKey is KIRZDWMKVUUQKY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN10OS/c1-16(36)13-35-14-20(17(2)32-35)30-22-28-15-29-24(31-22)34-9-7-33(8-10-34)23-26-11-18(12-27-23)37-21-6-4-3-5-19(21)25/h3-6,11-12,14-16,36H,7-10,13H2,1-2H3,(H,28,29,30,31)/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?
(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol has a molecular weight of 522.61 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 118031370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).