2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol

C31H34N6O2 — CID 146667816

About 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol

2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol (PubChem CID 146667816) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol
• PubChem CID: 146667816
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol
• SMILES: C=NCc1cnn2cc(OCC(C)(C)O)cc(-c3ccc(N4CCN(CC#Cc5ccccc5)CC4)nc3)c12
• InChI: InChI=1S/C31H34N6O2/c1-31(2,38)23-39-27-18-28(30-26(19-32-3)21-34-37(30)22-27)25-11-12-29(33-20-25)36-16-14-35(15-17-36)13-7-10-24-8-5-4-6-9-24/h4-6,8-9,11-12,18,20-22,38H,3,13-17,19,23H2,1-2H3
• InChIKey: VXTKTQAJGRVECR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol?

The IUPAC name of 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol (CID 146667816) is 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol.

What is the SMILES notation for 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol?

The canonical SMILES for 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol is C=NCc1cnn2cc(OCC(C)(C)O)cc(-c3ccc(N4CCN(CC#Cc5ccccc5)CC4)nc3)c12.

What is the InChIKey of 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol?

The InChIKey is VXTKTQAJGRVECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-31(2,38)23-39-27-18-28(30-26(19-32-3)21-34-37(30)22-27)25-11-12-29(33-20-25)36-16-14-35(15-17-36)13-7-10-24-8-5-4-6-9-24/h4-6,8-9,11-12,18,20-22,38H,3,13-17,19,23H2,1-2H3.

What are the key properties of 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol?

2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol has a molecular weight of 522.65 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-[(methylideneamino)methyl]-4-[6-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropan-2-ol is sourced from PubChem (CID 146667816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).