(2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol

C23H21N7O3S — CID 167517184

IUPAC(2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol
SMILESO=S1(=O)CC=Cc2cc(Nc3ncc(-c4ncn[nH]4)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C23H21N7O3S/c31-13-19(15-5-2-1-3-6-15)28-22-18(21-25-14-26-30-21)12-24-23(29-22)27-17-8-9-20-16(11-17)7-4-10-34(20,32)33/h1-9,11-12,14,19,31H,10,13H2,(H,25,26,30)(H2,24,27,28,29)/t19-/m1/s1
InChIKeyIOFUASLZBJBCQT-LJQANCHMSA-N
MW475.53 g/mol
LogP2.95
Rot. Bonds7

About (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 167517184) has the molecular formula C23H21N7O3S and a molecular weight of 475.53 g/mol. Its IUPAC name is (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID167517184
Molecular FormulaC23H21N7O3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name(2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol
SMILESO=S1(=O)CC=Cc2cc(Nc3ncc(-c4ncn[nH]4)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C23H21N7O3S/c31-13-19(15-5-2-1-3-6-15)28-22-18(21-25-14-26-30-21)12-24-23(29-22)27-17-8-9-20-16(11-17)7-4-10-34(20,32)33/h1-9,11-12,14,19,31H,10,13H2,(H,25,26,30)(H2,24,27,28,29)/t19-/m1/s1
InChIKeyIOFUASLZBJBCQT-LJQANCHMSA-N
XLogP2.95
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol (CID 167517184) is (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol is O=S1(=O)CC=Cc2cc(Nc3ncc(-c4ncn[nH]4)c(N[C@H](CO)c4ccccc4)n3)ccc21.
What is the InChIKey of (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is IOFUASLZBJBCQT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21N7O3S/c31-13-19(15-5-2-1-3-6-15)28-22-18(21-25-14-26-30-21)12-24-23(29-22)27-17-8-9-20-16(11-17)7-4-10-34(20,32)33/h1-9,11-12,14,19,31H,10,13H2,(H,25,26,30)(H2,24,27,28,29)/t19-/m1/s1.
What are the key properties of (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 475.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 167517184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).