3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide

C20H29N9O — CID 89484438

IUPAC3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCCn1cc2ccc(Nc3nc(N[C@H](CC(C)C)[C@H](C)N)nnc3C(N)=O)cc2n1
InChIInChI=1S/C20H29N9O/c1-5-29-10-13-6-7-14(9-16(13)28-29)23-19-17(18(22)30)26-27-20(25-19)24-15(12(4)21)8-11(2)3/h6-7,9-12,15H,5,8,21H2,1-4H3,(H2,22,30)(H2,23,24,25,27)/t12-,15+/m0/s1
InChIKeyGCWXDPLCMQYRCZ-SWLSCSKDSA-N
MW411.51 g/mol
LogP2.26
Rot. Bonds9

About 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484438) has the molecular formula C20H29N9O and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID89484438
Molecular FormulaC20H29N9O
Molecular Weight411.51 g/mol
Exact Mass411.25
IUPAC Name3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCCn1cc2ccc(Nc3nc(N[C@H](CC(C)C)[C@H](C)N)nnc3C(N)=O)cc2n1
InChIInChI=1S/C20H29N9O/c1-5-29-10-13-6-7-14(9-16(13)28-29)23-19-17(18(22)30)26-27-20(25-19)24-15(12(4)21)8-11(2)3/h6-7,9-12,15H,5,8,21H2,1-4H3,(H2,22,30)(H2,23,24,25,27)/t12-,15+/m0/s1
InChIKeyGCWXDPLCMQYRCZ-SWLSCSKDSA-N
XLogP2.26
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide (CID 89484438) is 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide is CCn1cc2ccc(Nc3nc(N[C@H](CC(C)C)[C@H](C)N)nnc3C(N)=O)cc2n1.
What is the InChIKey of 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is GCWXDPLCMQYRCZ-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H29N9O/c1-5-29-10-13-6-7-14(9-16(13)28-29)23-19-17(18(22)30)26-27-20(25-19)24-15(12(4)21)8-11(2)3/h6-7,9-12,15H,5,8,21H2,1-4H3,(H2,22,30)(H2,23,24,25,27)/t12-,15+/m0/s1.
What are the key properties of 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).