(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol

C26H32N4O3S — CID 131739239

IUPAC(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol
SMILESCC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(Nc4ccncn4)cc3)[C@@H]2O)c1
InChIInChI=1S/C26H32N4O3S/c1-18(2)21-5-3-4-20(13-21)14-28-24-16-34(32,33)15-22(26(24)31)12-19-6-8-23(9-7-19)30-25-10-11-27-17-29-25/h3-11,13,17-18,22,24,26,28,31H,12,14-16H2,1-2H3,(H,27,29,30)/t22-,24+,26+/m1/s1
InChIKeyPTSILMCWUPOIBV-CWDLOFLHSA-N
MW480.63 g/mol
LogP3.45
Rot. Bonds8

About (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol

(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol (PubChem CID 131739239) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol.

Molecular Properties

Compound Name(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol
PubChem CID131739239
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol
SMILESCC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(Nc4ccncn4)cc3)[C@@H]2O)c1
InChIInChI=1S/C26H32N4O3S/c1-18(2)21-5-3-4-20(13-21)14-28-24-16-34(32,33)15-22(26(24)31)12-19-6-8-23(9-7-19)30-25-10-11-27-17-29-25/h3-11,13,17-18,22,24,26,28,31H,12,14-16H2,1-2H3,(H,27,29,30)/t22-,24+,26+/m1/s1
InChIKeyPTSILMCWUPOIBV-CWDLOFLHSA-N
XLogP3.45
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol?
The IUPAC name of (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol (CID 131739239) is (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol.
What is the SMILES notation for (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol?
The canonical SMILES for (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol is CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(Nc4ccncn4)cc3)[C@@H]2O)c1.
What is the InChIKey of (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol?
The InChIKey is PTSILMCWUPOIBV-CWDLOFLHSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-18(2)21-5-3-4-20(13-21)14-28-24-16-34(32,33)15-22(26(24)31)12-19-6-8-23(9-7-19)30-25-10-11-27-17-29-25/h3-11,13,17-18,22,24,26,28,31H,12,14-16H2,1-2H3,(H,27,29,30)/t22-,24+,26+/m1/s1.
What are the key properties of (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol?
(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol has a molecular weight of 480.63 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[[4-(pyrimidin-4-ylamino)phenyl]methyl]thian-4-ol is sourced from PubChem (CID 131739239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).