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

C20H29N9O2 — CID 89484500

IUPAC3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCCOC[C@H](N)CNc1nnc(C(N)=O)c(Nc2cc(C)c3c(cnn3C(C)C)c2)n1
InChIInChI=1S/C20H29N9O2/c1-5-31-10-14(21)9-23-20-26-19(16(18(22)30)27-28-20)25-15-6-12(4)17-13(7-15)8-24-29(17)11(2)3/h6-8,11,14H,5,9-10,21H2,1-4H3,(H2,22,30)(H2,23,25,26,28)/t14-/m1/s1
InChIKeyZKENULZFKHHQLB-CQSZACIVSA-N
MW427.51 g/mol
LogP1.73
Rot. Bonds10

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

3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484500) has the molecular formula C20H29N9O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID89484500
Molecular FormulaC20H29N9O2
Molecular Weight427.51 g/mol
Exact Mass427.24
IUPAC Name3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCCOC[C@H](N)CNc1nnc(C(N)=O)c(Nc2cc(C)c3c(cnn3C(C)C)c2)n1
InChIInChI=1S/C20H29N9O2/c1-5-31-10-14(21)9-23-20-26-19(16(18(22)30)27-28-20)25-15-6-12(4)17-13(7-15)8-24-29(17)11(2)3/h6-8,11,14H,5,9-10,21H2,1-4H3,(H2,22,30)(H2,23,25,26,28)/t14-/m1/s1
InChIKeyZKENULZFKHHQLB-CQSZACIVSA-N
XLogP1.73
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 89484500) is 3-[[(2R)-2-amino-3-ethoxypropyl]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)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is CCOC[C@H](N)CNc1nnc(C(N)=O)c(Nc2cc(C)c3c(cnn3C(C)C)c2)n1.
What is the InChIKey of 3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is ZKENULZFKHHQLB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N9O2/c1-5-31-10-14(21)9-23-20-26-19(16(18(22)30)27-28-20)25-15-6-12(4)17-13(7-15)8-24-29(17)11(2)3/h6-8,11,14H,5,9-10,21H2,1-4H3,(H2,22,30)(H2,23,25,26,28)/t14-/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(2R)-2-amino-3-ethoxypropyl]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, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-3-ethoxypropyl]amino]-5-[(7-methyl-1-propan-2-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).