(1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine

C32H35Cl2N5O2 — CID 166595861

About (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine

(1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine (PubChem CID 166595861) has the molecular formula C32H35Cl2N5O2 and a molecular weight of 592.57 g/mol. Its IUPAC name is (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine
• PubChem CID: 166595861
• Molecular Formula: C32H35Cl2N5O2
• Molecular Weight: 592.57 g/mol
• Exact Mass: 591.22
• IUPAC Name: (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc([C@@H](N)CCCN)c(OC)n4)c3Cl)c2Cl)ccc1C1CCCN1
• InChI: InChI=1S/C32H35Cl2N5O2/c1-40-31-21(25(36)11-5-17-35)13-15-27(38-31)22-9-3-7-19(29(22)33)20-8-4-10-23(30(20)34)28-16-14-24(32(39-28)41-2)26-12-6-18-37-26/h3-4,7-10,13-16,25-26,37H,5-6,11-12,17-18,35-36H2,1-2H3/t25-,26?/m0/s1
• InChIKey: PRVSYXUEDIINSK-PMCHYTPCSA-N
• XLogP: 6.96
• TPSA: 108.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine?

The IUPAC name of (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine (CID 166595861) is (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine.

What is the SMILES notation for (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine?

The canonical SMILES for (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine is COc1nc(-c2cccc(-c3cccc(-c4ccc([C@@H](N)CCCN)c(OC)n4)c3Cl)c2Cl)ccc1C1CCCN1.

What is the InChIKey of (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine?

The InChIKey is PRVSYXUEDIINSK-PMCHYTPCSA-N. The full InChI is InChI=1S/C32H35Cl2N5O2/c1-40-31-21(25(36)11-5-17-35)13-15-27(38-31)22-9-3-7-19(29(22)33)20-8-4-10-23(30(20)34)28-16-14-24(32(39-28)41-2)26-12-6-18-37-26/h3-4,7-10,13-16,25-26,37H,5-6,11-12,17-18,35-36H2,1-2H3/t25-,26?/m0/s1.

What are the key properties of (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine?

(1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine has a molecular weight of 592.57 g/mol, XLogP of 6.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[6-[2-chloro-3-[2-chloro-3-(6-methoxy-5-pyrrolidin-2-yl-2-pyridinyl)phenyl]phenyl]-2-methoxy-3-pyridinyl]butane-1,4-diamine is sourced from PubChem (CID 166595861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).