3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide

C18H20N8O2 — CID 72705614

About 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide

3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide (PubChem CID 72705614) has the molecular formula C18H20N8O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
• PubChem CID: 72705614
• Molecular Formula: C18H20N8O2
• Molecular Weight: 380.41 g/mol
• Exact Mass: 380.17
• IUPAC Name: 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
• SMILES: CC(C)[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3ncccc3c2)n1)C(N)=O
• InChI: InChI=1S/C18H20N8O2/c1-9(2)13(15(19)27)23-18-24-17(14(16(20)28)25-26-18)22-11-5-6-12-10(8-11)4-3-7-21-12/h3-9,13H,1-2H3,(H2,19,27)(H2,20,28)(H2,22,23,24,26)/t13-/m1/s1
• InChIKey: ISFNJYRGQSIVIB-CYBMUJFWSA-N
• XLogP: 1.18
• TPSA: 161.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.41
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide (CID 72705614) is 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide is CC(C)[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3ncccc3c2)n1)C(N)=O.

What is the InChIKey of 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide?

The InChIKey is ISFNJYRGQSIVIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N8O2/c1-9(2)13(15(19)27)23-18-24-17(14(16(20)28)25-26-18)22-11-5-6-12-10(8-11)4-3-7-21-12/h3-9,13H,1-2H3,(H2,19,27)(H2,20,28)(H2,22,23,24,26)/t13-/m1/s1.

What are the key properties of 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide?

3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide has a molecular weight of 380.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 72705614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).