4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine

C36H43N5O2 — CID 66903399

About 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine (PubChem CID 66903399) has the molecular formula C36H43N5O2 and a molecular weight of 577.77 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
• PubChem CID: 66903399
• Molecular Formula: C36H43N5O2
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.34
• IUPAC Name: 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
• SMILES: c1ccc(COc2ccc(CN3CCCC3CNc3nccc(N4CCCCCC4)n3)cc2OCc2ccccc2)cc1
• InChI: InChI=1S/C36H43N5O2/c1-2-10-22-40(21-9-1)35-19-20-37-36(39-35)38-25-32-16-11-23-41(32)26-31-17-18-33(42-27-29-12-5-3-6-13-29)34(24-31)43-28-30-14-7-4-8-15-30/h3-8,12-15,17-20,24,32H,1-2,9-11,16,21-23,25-28H2,(H,37,38,39)
• InChIKey: XPUPZNUZWRTZKM-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?

The IUPAC name of 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine (CID 66903399) is 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?

The canonical SMILES for 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine is c1ccc(COc2ccc(CN3CCCC3CNc3nccc(N4CCCCCC4)n3)cc2OCc2ccccc2)cc1.

What is the InChIKey of 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?

The InChIKey is XPUPZNUZWRTZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O2/c1-2-10-22-40(21-9-1)35-19-20-37-36(39-35)38-25-32-16-11-23-41(32)26-31-17-18-33(42-27-29-12-5-3-6-13-29)34(24-31)43-28-30-14-7-4-8-15-30/h3-8,12-15,17-20,24,32H,1-2,9-11,16,21-23,25-28H2,(H,37,38,39).

What are the key properties of 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?

4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 577.77 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 66903399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).