(3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine

C33H35Cl2N5O4 — CID 159725548

About (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine

(3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine (PubChem CID 159725548) has the molecular formula C33H35Cl2N5O4 and a molecular weight of 636.58 g/mol. Its IUPAC name is (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine.

Molecular Properties

• Compound Name: (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine
• PubChem CID: 159725548
• Molecular Formula: C33H35Cl2N5O4
• Molecular Weight: 636.58 g/mol
• Exact Mass: 635.21
• IUPAC Name: (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@H]5CCOC5)c(OC)n4)c3Cl)c2Cl)cnc1CC[C@H]1CCOC1
• InChI: InChI=1S/C33H35Cl2N5O4/c1-41-32-26(10-9-20-11-13-43-18-20)37-15-27(39-32)24-7-3-5-22(30(24)34)23-6-4-8-25(31(23)35)28-16-38-29(33(40-28)42-2)17-36-21-12-14-44-19-21/h3-8,15-16,20-21,36H,9-14,17-19H2,1-2H3/t20-,21-/m0/s1
• InChIKey: NAOXDRPWSRRIEU-SFTDATJTSA-N
• XLogP: 6.44
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine?

The IUPAC name of (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine (CID 159725548) is (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine.

What is the SMILES notation for (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine?

The canonical SMILES for (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@H]5CCOC5)c(OC)n4)c3Cl)c2Cl)cnc1CC[C@H]1CCOC1.

What is the InChIKey of (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine?

The InChIKey is NAOXDRPWSRRIEU-SFTDATJTSA-N. The full InChI is InChI=1S/C33H35Cl2N5O4/c1-41-32-26(10-9-20-11-13-43-18-20)37-15-27(39-32)24-7-3-5-22(30(24)34)23-6-4-8-25(31(23)35)28-16-38-29(33(40-28)42-2)17-36-21-12-14-44-19-21/h3-8,15-16,20-21,36H,9-14,17-19H2,1-2H3/t20-,21-/m0/s1.

What are the key properties of (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine?

(3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine has a molecular weight of 636.58 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine is sourced from PubChem (CID 159725548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).