2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol

C38H46Cl2N6O4 — CID 139457771

About 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol

2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol (PubChem CID 139457771) has the molecular formula C38H46Cl2N6O4 and a molecular weight of 721.73 g/mol. Its IUPAC name is 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol
• PubChem CID: 139457771
• Molecular Formula: C38H46Cl2N6O4
• Molecular Weight: 721.73 g/mol
• Exact Mass: 720.30
• IUPAC Name: 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@@H](C(C)(C)O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CCC(C(C)(C)O)C1
• InChI: InChI=1S/C38H46Cl2N6O4/c1-37(2,47)23-13-15-45(19-23)21-31-35(49-5)43-29(17-41-31)27-11-7-9-25(33(27)39)26-10-8-12-28(34(26)40)30-18-42-32(36(44-30)50-6)22-46-16-14-24(20-46)38(3,4)48/h7-12,17-18,23-24,47-48H,13-16,19-22H2,1-6H3/t23-,24?/m1/s1
• InChIKey: IYKRYLFQLMQCAT-MIHMCVIASA-N
• XLogP: 6.78
• TPSA: 116.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.73
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol?

The IUPAC name of 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol (CID 139457771) is 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@@H](C(C)(C)O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CCC(C(C)(C)O)C1.

What is the InChIKey of 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol?

The InChIKey is IYKRYLFQLMQCAT-MIHMCVIASA-N. The full InChI is InChI=1S/C38H46Cl2N6O4/c1-37(2,47)23-13-15-45(19-23)21-31-35(49-5)43-29(17-41-31)27-11-7-9-25(33(27)39)26-10-8-12-28(34(26)40)30-18-42-32(36(44-30)50-6)22-46-16-14-24(20-46)38(3,4)48/h7-12,17-18,23-24,47-48H,13-16,19-22H2,1-6H3/t23-,24?/m1/s1.

What are the key properties of 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol?

2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol has a molecular weight of 721.73 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 139457771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).