(4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide

C34H39Cl2N7O4S — CID 153427657

About (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide

(4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide (PubChem CID 153427657) has the molecular formula C34H39Cl2N7O4S and a molecular weight of 712.70 g/mol. Its IUPAC name is (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide.

Molecular Properties

• Compound Name: (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide
• PubChem CID: 153427657
• Molecular Formula: C34H39Cl2N7O4S
• Molecular Weight: 712.70 g/mol
• Exact Mass: 711.22
• IUPAC Name: (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc([C@H](C)CC(C)(C)S(N)=O)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H39Cl2N7O4S/c1-19(14-34(2,3)48(37)45)31-33(47-5)43-26(18-40-31)24-11-7-9-22(30(24)36)21-8-6-10-23(29(21)35)25-17-39-27(32(42-25)46-4)16-38-15-20-12-13-28(44)41-20/h6-11,17-20,38H,12-16,37H2,1-5H3,(H,41,44)/t19-,20+,48?/m1/s1
• InChIKey: LGNGAYVQZOJJOY-BMXUINMXSA-N
• XLogP: 5.85
• TPSA: 154.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide?

The IUPAC name of (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide (CID 153427657) is (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide.

What is the SMILES notation for (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide?

The canonical SMILES for (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide is COc1nc(-c2cccc(-c3cccc(-c4cnc([C@H](C)CC(C)(C)S(N)=O)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide?

The InChIKey is LGNGAYVQZOJJOY-BMXUINMXSA-N. The full InChI is InChI=1S/C34H39Cl2N7O4S/c1-19(14-34(2,3)48(37)45)31-33(47-5)43-26(18-40-31)24-11-7-9-22(30(24)36)21-8-6-10-23(29(21)35)25-17-39-27(32(42-25)46-4)16-38-15-20-12-13-28(44)41-20/h6-11,17-20,38H,12-16,37H2,1-5H3,(H,41,44)/t19-,20+,48?/m1/s1.

What are the key properties of (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide?

(4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide has a molecular weight of 712.70 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 153427657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).