6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C25H28N6O2 — CID 89288290

About 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 89288290) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 89288290
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
• SMILES: C#Cc1ccnc(Nc2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)c1
• InChI: InChI=1S/C25H28N6O2/c1-4-18-7-9-27-22(13-18)28-21-14-20(15-26)25(29-24(21)19-5-6-19)30-10-11-31(17(2)16-30)23(32)8-12-33-3/h1,7,9,13-14,17,19H,5-6,8,10-12,16H2,2-3H3,(H,27,28)/t17-/m1/s1
• InChIKey: HVSIUXBOOSNDAY-QGZVFWFLSA-N
• XLogP: 3.02
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 89288290) is 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C#Cc1ccnc(Nc2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)c1.

What is the InChIKey of 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is HVSIUXBOOSNDAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-4-18-7-9-27-22(13-18)28-21-14-20(15-26)25(29-24(21)19-5-6-19)30-10-11-31(17(2)16-30)23(32)8-12-33-3/h1,7,9,13-14,17,19H,5-6,8,10-12,16H2,2-3H3,(H,27,28)/t17-/m1/s1.

What are the key properties of 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 444.54 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 89288290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).