(2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol

C23H24N8O3S — CID 167516929

IUPAC(2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCn1nnnc1-c1cnc(Nc2ccc3c(c2)CCCS3(=O)=O)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C23H24N8O3S/c1-31-22(28-29-30-31)18-13-24-23(27-21(18)26-19(14-32)15-6-3-2-4-7-15)25-17-9-10-20-16(12-17)8-5-11-35(20,33)34/h2-4,6-7,9-10,12-13,19,32H,5,8,11,14H2,1H3,(H2,24,25,26,27)/t19-/m1/s1
InChIKeyZKYDCHQFILHAEQ-LJQANCHMSA-N
MW492.57 g/mol
LogP2.28
Rot. Bonds7

About (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 167516929) has the molecular formula C23H24N8O3S and a molecular weight of 492.57 g/mol. Its IUPAC name is (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID167516929
Molecular FormulaC23H24N8O3S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name(2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCn1nnnc1-c1cnc(Nc2ccc3c(c2)CCCS3(=O)=O)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C23H24N8O3S/c1-31-22(28-29-30-31)18-13-24-23(27-21(18)26-19(14-32)15-6-3-2-4-7-15)25-17-9-10-20-16(12-17)8-5-11-35(20,33)34/h2-4,6-7,9-10,12-13,19,32H,5,8,11,14H2,1H3,(H2,24,25,26,27)/t19-/m1/s1
InChIKeyZKYDCHQFILHAEQ-LJQANCHMSA-N
XLogP2.28
TPSA147.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol with MolForge

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Related Compounds

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517068
(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
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167516794
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517427
6-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 175589770
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 155387182
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167517486
7-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167516541
(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167517261
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167517532
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 167517103
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167517496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol (CID 167516929) is (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol is Cn1nnnc1-c1cnc(Nc2ccc3c(c2)CCCS3(=O)=O)nc1N[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is ZKYDCHQFILHAEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N8O3S/c1-31-22(28-29-30-31)18-13-24-23(27-21(18)26-19(14-32)15-6-3-2-4-7-15)25-17-9-10-20-16(12-17)8-5-11-35(20,33)34/h2-4,6-7,9-10,12-13,19,32H,5,8,11,14H2,1H3,(H2,24,25,26,27)/t19-/m1/s1.
What are the key properties of (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 492.57 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]-5-(1-methyltetrazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 167516929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).