5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide

C23H33N9O2 — CID 150799064

About 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide (PubChem CID 150799064) has the molecular formula C23H33N9O2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide.

Molecular Properties

• Compound Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide
• PubChem CID: 150799064
• Molecular Formula: C23H33N9O2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.28
• IUPAC Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide
• SMILES: [H]/N=C(\N)c1nnc(N2CCC[C@@H](NC(C)C)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C23H33N9O2/c1-15(2)26-18-4-3-9-32(14-18)23-28-21(19(20(24)25)29-30-23)27-17-7-5-16(6-8-17)22(33)31-10-12-34-13-11-31/h5-8,15,18,26H,3-4,9-14H2,1-2H3,(H3,24,25)(H,27,28,30)/t18-/m1/s1
• InChIKey: KFLOXWGITUFOOC-GOSISDBHSA-N
• XLogP: 1.34
• TPSA: 145.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide?

The IUPAC name of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide (CID 150799064) is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide.

What is the SMILES notation for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide?

The canonical SMILES for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide is [H]/N=C(\N)c1nnc(N2CCC[C@@H](NC(C)C)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.

What is the InChIKey of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide?

The InChIKey is KFLOXWGITUFOOC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H33N9O2/c1-15(2)26-18-4-3-9-32(14-18)23-28-21(19(20(24)25)29-30-23)27-17-7-5-16(6-8-17)22(33)31-10-12-34-13-11-31/h5-8,15,18,26H,3-4,9-14H2,1-2H3,(H3,24,25)(H,27,28,30)/t18-/m1/s1.

What are the key properties of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide?

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide has a molecular weight of 467.58 g/mol, XLogP of 1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]-1,2,4-triazine-6-carboximidamide is sourced from PubChem (CID 150799064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).