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

C25H35N9O2 — CID 150340963

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

3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide (PubChem CID 150340963) has the molecular formula C25H35N9O2 and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide.

Molecular Properties

• Compound Name: 3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide
• PubChem CID: 150340963
• Molecular Formula: C25H35N9O2
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.29
• IUPAC Name: 3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide
• SMILES: [H]/N=C(\N)c1nnc(N2CCC[C@@H](NC3CCCC3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C25H35N9O2/c26-22(27)21-23(29-19-9-7-17(8-10-19)24(35)33-12-14-36-15-13-33)30-25(32-31-21)34-11-3-6-20(16-34)28-18-4-1-2-5-18/h7-10,18,20,28H,1-6,11-16H2,(H3,26,27)(H,29,30,32)/t20-/m1/s1
• InChIKey: GRRYEDRCSPVKRG-HXUWFJFHSA-N
• XLogP: 1.87
• TPSA: 145.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	1.87
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 3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide?

The IUPAC name of 3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide (CID 150340963) is 3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide.

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

The canonical SMILES for 3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide is [H]/N=C(\N)c1nnc(N2CCC[C@@H](NC3CCCC3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.

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

The InChIKey is GRRYEDRCSPVKRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35N9O2/c26-22(27)21-23(29-19-9-7-17(8-10-19)24(35)33-12-14-36-15-13-33)30-25(32-31-21)34-11-3-6-20(16-34)28-18-4-1-2-5-18/h7-10,18,20,28H,1-6,11-16H2,(H3,26,27)(H,29,30,32)/t20-/m1/s1.

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

3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide has a molecular weight of 493.62 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboximidamide is sourced from PubChem (CID 150340963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).