12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile

C30H32N8O2 — CID 67478256

About 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile

12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile (PubChem CID 67478256) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile.

Molecular Properties

• Compound Name: 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile
• PubChem CID: 67478256
• Molecular Formula: C30H32N8O2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.26
• IUPAC Name: 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile
• SMILES: CCCCOc1cccc(Nc2ccc(-c3nc4c(c(N5CCOC[C@@H]5C)n3)CCn3nc(C#N)cc3-4)cc2)n1
• InChI: InChI=1S/C30H32N8O2/c1-3-4-15-40-27-7-5-6-26(33-27)32-22-10-8-21(9-11-22)29-34-28-24(12-13-38-25(28)17-23(18-31)36-38)30(35-29)37-14-16-39-19-20(37)2/h5-11,17,20H,3-4,12-16,19H2,1-2H3,(H,32,33)/t20-/m0/s1
• InChIKey: LAIGHOHTYBHUSW-FQEVSTJZSA-N
• XLogP: 4.98
• TPSA: 114.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile?

The IUPAC name of 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile (CID 67478256) is 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile.

What is the SMILES notation for 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile?

The canonical SMILES for 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile is CCCCOc1cccc(Nc2ccc(-c3nc4c(c(N5CCOC[C@@H]5C)n3)CCn3nc(C#N)cc3-4)cc2)n1.

What is the InChIKey of 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile?

The InChIKey is LAIGHOHTYBHUSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-3-4-15-40-27-7-5-6-26(33-27)32-22-10-8-21(9-11-22)29-34-28-24(12-13-38-25(28)17-23(18-31)36-38)30(35-29)37-14-16-39-19-20(37)2/h5-11,17,20H,3-4,12-16,19H2,1-2H3,(H,32,33)/t20-/m0/s1.

What are the key properties of 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile?

12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile has a molecular weight of 536.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile is sourced from PubChem (CID 67478256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).