3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide

C22H31N9O2 — CID 90308681

About 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide

3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 90308681) has the molecular formula C22H31N9O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 90308681
• Molecular Formula: C22H31N9O2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.26
• IUPAC Name: 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
• SMILES: CCC(C)(C)n1cc2cc(Nc3nc(N[C@@H]4CCOC[C@@H]4N)nnc3C(N)=O)cc(C)c2n1
• InChI: InChI=1S/C22H31N9O2/c1-5-22(3,4)31-10-13-9-14(8-12(2)17(13)30-31)25-20-18(19(24)32)28-29-21(27-20)26-16-6-7-33-11-15(16)23/h8-10,15-16H,5-7,11,23H2,1-4H3,(H2,24,32)(H2,25,26,27,29)/t15-,16+/m0/s1
• InChIKey: PVGKFPNWVBRWJV-JKSUJKDBSA-N
• XLogP: 2.05
• TPSA: 158.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide (CID 90308681) is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide is CCC(C)(C)n1cc2cc(Nc3nc(N[C@@H]4CCOC[C@@H]4N)nnc3C(N)=O)cc(C)c2n1.

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

The InChIKey is PVGKFPNWVBRWJV-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H31N9O2/c1-5-22(3,4)31-10-13-9-14(8-12(2)17(13)30-31)25-20-18(19(24)32)28-29-21(27-20)26-16-6-7-33-11-15(16)23/h8-10,15-16H,5-7,11,23H2,1-4H3,(H2,24,32)(H2,25,26,27,29)/t15-,16+/m0/s1.

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

3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-methyl-2-(2-methylbutan-2-yl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90308681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).