(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride

C29H37Cl3N4O3S — CID 131739254

IUPAC(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride
SMILESCC(C)(C)c1cccc(C2(N[C@H]3CS(=O)(=O)C[C@@H](Cc4ccc(Nc5cc(Cl)ncn5)cc4)[C@@H]3O)CC2)c1.Cl.Cl
InChIInChI=1S/C29H35ClN4O3S.2ClH/c1-28(2,3)21-5-4-6-22(14-21)29(11-12-29)34-24-17-38(36,37)16-20(27(24)35)13-19-7-9-23(10-8-19)33-26-15-25(30)31-18-32-26;;/h4-10,14-15,18,20,24,27,34-35H,11-13,16-17H2,1-3H3,(H,31,32,33);2*1H/t20-,24+,27+;;/m1../s1
InChIKeyZFOQEZTUOCSOPS-OTBHBUAVSA-N
MW628.07 g/mol
LogP5.61
Rot. Bonds7

About (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride

(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride (PubChem CID 131739254) has the molecular formula C29H37Cl3N4O3S and a molecular weight of 628.07 g/mol. Its IUPAC name is (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride.

Molecular Properties

Compound Name(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride
PubChem CID131739254
Molecular FormulaC29H37Cl3N4O3S
Molecular Weight628.07 g/mol
Exact Mass626.17
IUPAC Name(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride
SMILESCC(C)(C)c1cccc(C2(N[C@H]3CS(=O)(=O)C[C@@H](Cc4ccc(Nc5cc(Cl)ncn5)cc4)[C@@H]3O)CC2)c1.Cl.Cl
InChIInChI=1S/C29H35ClN4O3S.2ClH/c1-28(2,3)21-5-4-6-22(14-21)29(11-12-29)34-24-17-38(36,37)16-20(27(24)35)13-19-7-9-23(10-8-19)33-26-15-25(30)31-18-32-26;;/h4-10,14-15,18,20,24,27,34-35H,11-13,16-17H2,1-3H3,(H,31,32,33);2*1H/t20-,24+,27+;;/m1../s1
InChIKeyZFOQEZTUOCSOPS-OTBHBUAVSA-N
XLogP5.61
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.07
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride with MolForge

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Related Compounds

(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol
CID 131739257
(3R,4S,5S)-3-(3-Isopropyl-benzylamino)-1,1-dioxo-5-[4-(pyrimidin-4-ylamino)-benzyl]-hexahydro-1lambda*6*-thiopyran-4-ol
CID 131739239
(3R,4S,5S)-3-[1-(3-tert-Butyl-phenyl)-cyclopropylamino]-5-{4-[6-(4-fluoro-phenyl)-pyrimidin-4-ylamino]-benzyl}-1,1-dioxo-hexahydro-1lambda*6*-thiopyran-4-ol dihydrochloride
CID 131739256
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[(6-methyl-2-pyridinyl)amino]phenyl]methyl]-1,1-dioxothian-4-ol
CID 140141244
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride
CID 140141245
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;hydrochloride
CID 140141250
(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol
CID 131739255
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol
CID 140141246

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride?
The IUPAC name of (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride (CID 131739254) is (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride.
What is the SMILES notation for (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride?
The canonical SMILES for (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride is CC(C)(C)c1cccc(C2(N[C@H]3CS(=O)(=O)C[C@@H](Cc4ccc(Nc5cc(Cl)ncn5)cc4)[C@@H]3O)CC2)c1.Cl.Cl.
What is the InChIKey of (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride?
The InChIKey is ZFOQEZTUOCSOPS-OTBHBUAVSA-N. The full InChI is InChI=1S/C29H35ClN4O3S.2ClH/c1-28(2,3)21-5-4-6-22(14-21)29(11-12-29)34-24-17-38(36,37)16-20(27(24)35)13-19-7-9-23(10-8-19)33-26-15-25(30)31-18-32-26;;/h4-10,14-15,18,20,24,27,34-35H,11-13,16-17H2,1-3H3,(H,31,32,33);2*1H/t20-,24+,27+;;/m1../s1.
What are the key properties of (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride?
(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride has a molecular weight of 628.07 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol;dihydrochloride is sourced from PubChem (CID 131739254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).