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

C29H35ClN4O3S — CID 131739255

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

(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol (PubChem CID 131739255) has the molecular formula C29H35ClN4O3S and a molecular weight of 555.14 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.

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
• PubChem CID: 131739255
• Molecular Formula: C29H35ClN4O3S
• Molecular Weight: 555.14 g/mol
• Exact Mass: 554.21
• 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
• SMILES: CC(C)(C)c1cccc(C2(N[C@H]3CS(=O)(=O)C[C@@H](Cc4ccc(Nc5cc(Cl)ncn5)cc4)[C@@H]3O)CC2)c1
• InChI: InChI=1S/C29H35ClN4O3S/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)/t20-,24+,27+/m1/s1
• InChIKey: YELFHSBRYCPRFL-MHLNXUHPSA-N
• XLogP: 4.77
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.14
LogP ≤ 5	4.77
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-chloropyrimidin-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-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol (CID 131739255) 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.

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?

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 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.

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?

The InChIKey is YELFHSBRYCPRFL-MHLNXUHPSA-N. The full InChI is InChI=1S/C29H35ClN4O3S/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)/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?

(3R,4S,5S)-3-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-5-[[4-[(6-chloropyrimidin-4-yl)amino]phenyl]methyl]-1,1-dioxothian-4-ol has a molecular weight of 555.14 g/mol, XLogP of 4.77, 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 is sourced from PubChem (CID 131739255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).