(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol

C25H29FN10O2S — CID 118031410

IUPAC(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol
SMILESCc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)[C@H](C)C3)n2)cnn1C[C@H](O)CO
InChIInChI=1S/C25H29FN10O2S/c1-16-12-34(7-8-35(16)24-27-9-19(10-28-24)39-22-6-4-3-5-20(22)26)25-30-15-29-23(33-25)32-21-11-31-36(17(21)2)13-18(38)14-37/h3-6,9-11,15-16,18,37-38H,7-8,12-14H2,1-2H3,(H,29,30,32,33)/t16-,18+/m1/s1
InChIKeyGVRXRDYPTCVMKM-AEFFLSMTSA-N
MW552.64 g/mol
LogP2.27
Rot. Bonds9

About (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol

(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol (PubChem CID 118031410) has the molecular formula C25H29FN10O2S and a molecular weight of 552.64 g/mol. Its IUPAC name is (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol
PubChem CID118031410
Molecular FormulaC25H29FN10O2S
Molecular Weight552.64 g/mol
Exact Mass552.22
IUPAC Name(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol
SMILESCc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)[C@H](C)C3)n2)cnn1C[C@H](O)CO
InChIInChI=1S/C25H29FN10O2S/c1-16-12-34(7-8-35(16)24-27-9-19(10-28-24)39-22-6-4-3-5-20(22)26)25-30-15-29-23(33-25)32-21-11-31-36(17(21)2)13-18(38)14-37/h3-6,9-11,15-16,18,37-38H,7-8,12-14H2,1-2H3,(H,29,30,32,33)/t16-,18+/m1/s1
InChIKeyGVRXRDYPTCVMKM-AEFFLSMTSA-N
XLogP2.27
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol (CID 118031410) is (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol is Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)[C@H](C)C3)n2)cnn1C[C@H](O)CO.
What is the InChIKey of (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?
The InChIKey is GVRXRDYPTCVMKM-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H29FN10O2S/c1-16-12-34(7-8-35(16)24-27-9-19(10-28-24)39-22-6-4-3-5-20(22)26)25-30-15-29-23(33-25)32-21-11-31-36(17(21)2)13-18(38)14-37/h3-6,9-11,15-16,18,37-38H,7-8,12-14H2,1-2H3,(H,29,30,32,33)/t16-,18+/m1/s1.
What are the key properties of (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?
(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 552.64 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 118031410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).