3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid

C19H25N9O5 — CID 161417573

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid (PubChem CID 161417573) has the molecular formula C19H25N9O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid.

Molecular Properties

• Compound Name: 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid
• PubChem CID: 161417573
• Molecular Formula: C19H25N9O5
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.20
• IUPAC Name: 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid
• SMILES: NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2[nH]ncc2c1.O=CO.O=CO
• InChI: InChI=1S/C17H21N9O.2CH2O2/c18-11-3-1-2-4-13(11)22-17-23-16(14(15(19)27)25-26-17)21-10-5-6-12-9(7-10)8-20-24-12;2*2-1-3/h5-8,11,13H,1-4,18H2,(H2,19,27)(H,20,24)(H2,21,22,23,26);2*1H,(H,2,3)/t11-,13+;;/m0../s1
• InChIKey: VWHCJFKCGKFUSV-VZCPBZATSA-N
• XLogP: 0.67
• TPSA: 235.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid?

The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid (CID 161417573) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid.

What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid?

The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2[nH]ncc2c1.O=CO.O=CO.

What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid?

The InChIKey is VWHCJFKCGKFUSV-VZCPBZATSA-N. The full InChI is InChI=1S/C17H21N9O.2CH2O2/c18-11-3-1-2-4-13(11)22-17-23-16(14(15(19)27)25-26-17)21-10-5-6-12-9(7-10)8-20-24-12;2*2-1-3/h5-8,11,13H,1-4,18H2,(H2,19,27)(H,20,24)(H2,21,22,23,26);2*1H,(H,2,3)/t11-,13+;;/m0../s1.

What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid?

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid has a molecular weight of 459.47 g/mol, XLogP of 0.67, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid is sourced from PubChem (CID 161417573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).