3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide

C21H29N9O3 — CID 90308887

About 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide

3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 90308887) has the molecular formula C21H29N9O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 90308887
• Molecular Formula: C21H29N9O3
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.24
• IUPAC Name: 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
• SMILES: Cc1cc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)cc2cn(C(C)(C)CO)nc12
• InChI: InChI=1S/C21H29N9O3/c1-11-6-13(7-12-8-30(29-16(11)12)21(2,3)10-31)24-19-17(18(23)32)27-28-20(26-19)25-15-4-5-33-9-14(15)22/h6-8,14-15,31H,4-5,9-10,22H2,1-3H3,(H2,23,32)(H2,24,25,26,28)/t14-,15+/m0/s1
• InChIKey: NOUVQOOWZWJHMJ-LSDHHAIUSA-N
• XLogP: 0.63
• TPSA: 179.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide (CID 90308887) is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)cc2cn(C(C)(C)CO)nc12.

What is the InChIKey of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?

The InChIKey is NOUVQOOWZWJHMJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H29N9O3/c1-11-6-13(7-12-8-30(29-16(11)12)21(2,3)10-31)24-19-17(18(23)32)27-28-20(26-19)25-15-4-5-33-9-14(15)22/h6-8,14-15,31H,4-5,9-10,22H2,1-3H3,(H2,23,32)(H2,24,25,26,28)/t14-,15+/m0/s1.

What are the key properties of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?

3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[2-(1-hydroxy-2-methylpropan-2-yl)-7-methylindazol-5-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90308887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).