N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine

C30H27N7O2 — CID 11214506

About N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine

N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine (PubChem CID 11214506) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine
• PubChem CID: 11214506
• Molecular Formula: C30H27N7O2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine
• SMILES: COc1ccc(CNc2nccc(-c3c4cccnc4n4c(NCc5ccc(OC)cc5)nccc34)n2)cc1
• InChI: InChI=1S/C30H27N7O2/c1-38-22-9-5-20(6-10-22)18-34-29-32-16-13-25(36-29)27-24-4-3-15-31-28(24)37-26(27)14-17-33-30(37)35-19-21-7-11-23(39-2)12-8-21/h3-17H,18-19H2,1-2H3,(H,33,35)(H,32,34,36)
• InChIKey: LKJKRIBSUDISHO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine (CID 11214506) is N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine is COc1ccc(CNc2nccc(-c3c4cccnc4n4c(NCc5ccc(OC)cc5)nccc34)n2)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine?

The InChIKey is LKJKRIBSUDISHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2/c1-38-22-9-5-20(6-10-22)18-34-29-32-16-13-25(36-29)27-24-4-3-15-31-28(24)37-26(27)14-17-33-30(37)35-19-21-7-11-23(39-2)12-8-21/h3-17H,18-19H2,1-2H3,(H,33,35)(H,32,34,36).

What are the key properties of N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine?

N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine has a molecular weight of 517.59 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine is sourced from PubChem (CID 11214506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).