6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile

C27H30ClN9O — CID 143892829

About 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 143892829) has the molecular formula C27H30ClN9O and a molecular weight of 532.05 g/mol. Its IUPAC name is 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
• PubChem CID: 143892829
• Molecular Formula: C27H30ClN9O
• Molecular Weight: 532.05 g/mol
• Exact Mass: 531.23
• IUPAC Name: 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
• SMILES: CC(C)N1CCC(c2nc3cc(-c4ccc(Cl)cc4O)nc(NCCNc4ccc(C#N)cn4)n3n2)CC1
• InChI: InChI=1S/C27H30ClN9O/c1-17(2)36-11-7-19(8-12-36)26-34-25-14-22(21-5-4-20(28)13-23(21)38)33-27(37(25)35-26)31-10-9-30-24-6-3-18(15-29)16-32-24/h3-6,13-14,16-17,19,38H,7-12H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: OXDQKFLADPGXOH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 127.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.05
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
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 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 143892829) is 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is CC(C)N1CCC(c2nc3cc(-c4ccc(Cl)cc4O)nc(NCCNc4ccc(C#N)cn4)n3n2)CC1.

What is the InChIKey of 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?

The InChIKey is OXDQKFLADPGXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN9O/c1-17(2)36-11-7-19(8-12-36)26-34-25-14-22(21-5-4-20(28)13-23(21)38)33-27(37(25)35-26)31-10-9-30-24-6-3-18(15-29)16-32-24/h3-6,13-14,16-17,19,38H,7-12H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?

6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 532.05 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 143892829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).