3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine

C21H27N9O2 — CID 176647633

About 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine

3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine (PubChem CID 176647633) has the molecular formula C21H27N9O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
• PubChem CID: 176647633
• Molecular Formula: C21H27N9O2
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.23
• IUPAC Name: 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
• SMILES: [H]/N=C/c1c(-c2nnc(C3CCNCC3)o2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
• InChI: InChI=1S/C21H27N9O2/c1-13-12-31-9-8-30(13)18-10-15(16(11-22)19(26-18)25-17-4-7-24-27-17)21-29-28-20(32-21)14-2-5-23-6-3-14/h4,7,10-11,13-14,22-23H,2-3,5-6,8-9,12H2,1H3,(H2,24,25,26,27)/b22-11+/t13-/m1/s1
• InChIKey: HJFYSQBMBPTBJV-XIJPWPHISA-N
• XLogP: 2.29
• TPSA: 140.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine?

The IUPAC name of 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine (CID 176647633) is 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine.

What is the SMILES notation for 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine?

The canonical SMILES for 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine is [H]/N=C/c1c(-c2nnc(C3CCNCC3)o2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

What is the InChIKey of 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine?

The InChIKey is HJFYSQBMBPTBJV-XIJPWPHISA-N. The full InChI is InChI=1S/C21H27N9O2/c1-13-12-31-9-8-30(13)18-10-15(16(11-22)19(26-18)25-17-4-7-24-27-17)21-29-28-20(32-21)14-2-5-23-6-3-14/h4,7,10-11,13-14,22-23H,2-3,5-6,8-9,12H2,1H3,(H2,24,25,26,27)/b22-11+/t13-/m1/s1.

What are the key properties of 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine?

3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine has a molecular weight of 437.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 176647633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).