(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

C35H39FN4O3S — CID 131739257

About (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

(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 (PubChem CID 131739257) has the molecular formula C35H39FN4O3S and a molecular weight of 614.79 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 131739257
• Molecular Formula: C35H39FN4O3S
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.27
• IUPAC Name: (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
• SMILES: CC(C)(C)c1cccc(C2(N[C@H]3CS(=O)(=O)C[C@@H](Cc4ccc(Nc5cc(-c6ccc(F)cc6)ncn5)cc4)[C@@H]3O)CC2)c1
• InChI: InChI=1S/C35H39FN4O3S/c1-34(2,3)26-5-4-6-27(18-26)35(15-16-35)40-31-21-44(42,43)20-25(33(31)41)17-23-7-13-29(14-8-23)39-32-19-30(37-22-38-32)24-9-11-28(36)12-10-24/h4-14,18-19,22,25,31,33,40-41H,15-17,20-21H2,1-3H3,(H,37,38,39)/t25-,31+,33+/m1/s1
• InChIKey: DQIGITRTPDRISC-JDRBWAEDSA-N
• XLogP: 5.92
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)c1cccc(C2(N[C@H]3CS(=O)(=O)C[C@@H](Cc4ccc(Nc5cc(-c6ccc(F)cc6)ncn5)cc4)[C@@H]3O)CC2)c1.

What is the InChIKey of (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?

The InChIKey is DQIGITRTPDRISC-JDRBWAEDSA-N. The full InChI is InChI=1S/C35H39FN4O3S/c1-34(2,3)26-5-4-6-27(18-26)35(15-16-35)40-31-21-44(42,43)20-25(33(31)41)17-23-7-13-29(14-8-23)39-32-19-30(37-22-38-32)24-9-11-28(36)12-10-24/h4-14,18-19,22,25,31,33,40-41H,15-17,20-21H2,1-3H3,(H,37,38,39)/t25-,31+,33+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 614.79 g/mol, XLogP of 5.92, 8 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-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol is sourced from PubChem (CID 131739257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).