3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide

C19H24N8O2 — CID 89484437

IUPAC3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)c2ccn(C)c2c1
InChIInChI=1S/C19H24N8O2/c1-10-7-14(11-3-5-27(2)15(11)8-10)22-18-16(17(21)28)25-26-19(24-18)23-13-4-6-29-9-12(13)20/h3,5,7-8,12-13H,4,6,9,20H2,1-2H3,(H2,21,28)(H2,22,23,24,26)/t12-,13+/m0/s1
InChIKeyHRFIQEKIQOXVIO-QWHCGFSZSA-N
MW396.46 g/mol
LogP1.04
Rot. Bonds5

About 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484437) has the molecular formula C19H24N8O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID89484437
Molecular FormulaC19H24N8O2
Molecular Weight396.46 g/mol
Exact Mass396.20
IUPAC Name3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)c2ccn(C)c2c1
InChIInChI=1S/C19H24N8O2/c1-10-7-14(11-3-5-27(2)15(11)8-10)22-18-16(17(21)28)25-26-19(24-18)23-13-4-6-29-9-12(13)20/h3,5,7-8,12-13H,4,6,9,20H2,1-2H3,(H2,21,28)(H2,22,23,24,26)/t12-,13+/m0/s1
InChIKeyHRFIQEKIQOXVIO-QWHCGFSZSA-N
XLogP1.04
TPSA146.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide (CID 89484437) is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)c2ccn(C)c2c1.
What is the InChIKey of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is HRFIQEKIQOXVIO-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H24N8O2/c1-10-7-14(11-3-5-27(2)15(11)8-10)22-18-16(17(21)28)25-26-19(24-18)23-13-4-6-29-9-12(13)20/h3,5,7-8,12-13H,4,6,9,20H2,1-2H3,(H2,21,28)(H2,22,23,24,26)/t12-,13+/m0/s1.
What are the key properties of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 396.46 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).