3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

C19H27N9O2 — CID 89484513

IUPAC3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCCn1ncc2cc(Nc3nc(N[C@@H](CN)[C@H](C)OC)nnc3C(N)=O)cc(C)c21
InChIInChI=1S/C19H27N9O2/c1-5-28-16-10(2)6-13(7-12(16)9-22-28)23-18-15(17(21)29)26-27-19(25-18)24-14(8-20)11(3)30-4/h6-7,9,11,14H,5,8,20H2,1-4H3,(H2,21,29)(H2,23,24,25,27)/t11-,14-/m0/s1
InChIKeyJINJFAHKAGPEGH-FZMZJTMJSA-N
MW413.49 g/mol
LogP1.17
Rot. Bonds9

About 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484513) has the molecular formula C19H27N9O2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID89484513
Molecular FormulaC19H27N9O2
Molecular Weight413.49 g/mol
Exact Mass413.23
IUPAC Name3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCCn1ncc2cc(Nc3nc(N[C@@H](CN)[C@H](C)OC)nnc3C(N)=O)cc(C)c21
InChIInChI=1S/C19H27N9O2/c1-5-28-16-10(2)6-13(7-12(16)9-22-28)23-18-15(17(21)29)26-27-19(25-18)24-14(8-20)11(3)30-4/h6-7,9,11,14H,5,8,20H2,1-4H3,(H2,21,29)(H2,23,24,25,27)/t11-,14-/m0/s1
InChIKeyJINJFAHKAGPEGH-FZMZJTMJSA-N
XLogP1.17
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 89484513) is 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is CCn1ncc2cc(Nc3nc(N[C@@H](CN)[C@H](C)OC)nnc3C(N)=O)cc(C)c21.
What is the InChIKey of 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is JINJFAHKAGPEGH-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H27N9O2/c1-5-28-16-10(2)6-13(7-12(16)9-22-28)23-18-15(17(21)29)26-27-19(25-18)24-14(8-20)11(3)30-4/h6-7,9,11,14H,5,8,20H2,1-4H3,(H2,21,29)(H2,23,24,25,27)/t11-,14-/m0/s1.
What are the key properties of 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 413.49 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-1-amino-3-methoxybutan-2-yl]amino]-5-[(1-ethyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).