3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide

C31H29ClN6O — CID 167166547

About 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide

3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide (PubChem CID 167166547) has the molecular formula C31H29ClN6O and a molecular weight of 537.07 g/mol. Its IUPAC name is 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide
• PubChem CID: 167166547
• Molecular Formula: C31H29ClN6O
• Molecular Weight: 537.07 g/mol
• Exact Mass: 536.21
• IUPAC Name: 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CC4=C[C@H]3CN4C)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc(N)c(Cl)c1
• InChI: InChI=1S/C31H29ClN6O/c1-19-5-7-22(10-21(19)8-6-20-9-28(32)29(34)35-15-20)30(39)36-24-11-23(31(2,3)18-33)12-25(13-24)38-17-26-14-27(38)16-37(26)4/h5,7,9-15,27H,16-17H2,1-4H3,(H2,34,35)(H,36,39)/t27-/m0/s1
• InChIKey: JMIQBENXUIJSHO-MHZLTWQESA-N
• XLogP: 5.10
• TPSA: 98.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.07
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide?

The IUPAC name of 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide (CID 167166547) is 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CC4=C[C@H]3CN4C)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc(N)c(Cl)c1.

What is the InChIKey of 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide?

The InChIKey is JMIQBENXUIJSHO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H29ClN6O/c1-19-5-7-22(10-21(19)8-6-20-9-28(32)29(34)35-15-20)30(39)36-24-11-23(31(2,3)18-33)12-25(13-24)38-17-26-14-27(38)16-37(26)4/h5,7,9-15,27H,16-17H2,1-4H3,(H2,34,35)(H,36,39)/t27-/m0/s1.

What are the key properties of 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide?

3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide has a molecular weight of 537.07 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-amino-5-chloro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-4(7)-en-2-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 167166547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).