3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

C20H29N9O2 — CID 90328944

IUPAC3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOC[C@H](N)[C@@H](C)Nc1nnc(C(N)=O)c(Nc2cc(C)c3c(cnn3C(C)C)c2)n1
InChIInChI=1S/C20H29N9O2/c1-10(2)29-17-11(3)6-14(7-13(17)8-23-29)25-19-16(18(22)30)27-28-20(26-19)24-12(4)15(21)9-31-5/h6-8,10,12,15H,9,21H2,1-5H3,(H2,22,30)(H2,24,25,26,28)/t12-,15+/m1/s1
InChIKeyTZGAVMKJJUFOSO-DOMZBBRYSA-N
MW427.51 g/mol
LogP1.73
Rot. Bonds9

About 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 90328944) has the molecular formula C20H29N9O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID90328944
Molecular FormulaC20H29N9O2
Molecular Weight427.51 g/mol
Exact Mass427.24
IUPAC Name3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOC[C@H](N)[C@@H](C)Nc1nnc(C(N)=O)c(Nc2cc(C)c3c(cnn3C(C)C)c2)n1
InChIInChI=1S/C20H29N9O2/c1-10(2)29-17-11(3)6-14(7-13(17)8-23-29)25-19-16(18(22)30)27-28-20(26-19)24-12(4)15(21)9-31-5/h6-8,10,12,15H,9,21H2,1-5H3,(H2,22,30)(H2,24,25,26,28)/t12-,15+/m1/s1
InChIKeyTZGAVMKJJUFOSO-DOMZBBRYSA-N
XLogP1.73
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 90328944) is 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is COC[C@H](N)[C@@H](C)Nc1nnc(C(N)=O)c(Nc2cc(C)c3c(cnn3C(C)C)c2)n1.
What is the InChIKey of 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is TZGAVMKJJUFOSO-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H29N9O2/c1-10(2)29-17-11(3)6-14(7-13(17)8-23-29)25-19-16(18(22)30)27-28-20(26-19)24-12(4)15(21)9-31-5/h6-8,10,12,15H,9,21H2,1-5H3,(H2,22,30)(H2,24,25,26,28)/t12-,15+/m1/s1.
What are the key properties of 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R)-3-amino-4-methoxybutan-2-yl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90328944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).