3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide

C18H22N8O2 — CID 118097876

IUPAC3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide
SMILESCC(C)C[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3cc[nH]c3c2)n1)C(N)=O
InChIInChI=1S/C18H22N8O2/c1-9(2)7-13(15(19)27)23-18-24-17(14(16(20)28)25-26-18)22-11-4-3-10-5-6-21-12(10)8-11/h3-6,8-9,13,21H,7H2,1-2H3,(H2,19,27)(H2,20,28)(H2,22,23,24,26)/t13-/m1/s1
InChIKeyKQVULDODEVUALX-CYBMUJFWSA-N
MW382.43 g/mol
LogP1.51
Rot. Bonds8

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

3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide (PubChem CID 118097876) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide
PubChem CID118097876
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide
SMILESCC(C)C[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3cc[nH]c3c2)n1)C(N)=O
InChIInChI=1S/C18H22N8O2/c1-9(2)7-13(15(19)27)23-18-24-17(14(16(20)28)25-26-18)22-11-4-3-10-5-6-21-12(10)8-11/h3-6,8-9,13,21H,7H2,1-2H3,(H2,19,27)(H2,20,28)(H2,22,23,24,26)/t13-/m1/s1
InChIKeyKQVULDODEVUALX-CYBMUJFWSA-N
XLogP1.51
TPSA164.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide (CID 118097876) is 3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide is CC(C)C[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3cc[nH]c3c2)n1)C(N)=O.
What is the InChIKey of 3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide?
The InChIKey is KQVULDODEVUALX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-9(2)7-13(15(19)27)23-18-24-17(14(16(20)28)25-26-18)22-11-4-3-10-5-6-21-12(10)8-11/h3-6,8-9,13,21H,7H2,1-2H3,(H2,19,27)(H2,20,28)(H2,22,23,24,26)/t13-/m1/s1.
What are the key properties of 3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide?
3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 1.51, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118097876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).