3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

C20H22ClN9O2 — CID 86344922

IUPAC3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCC(C)(C)n1cc2cc(Nc3nc(NC4=C(N)COC=C4)nnc3C(N)=O)cc(Cl)c2n1
InChIInChI=1S/C20H22ClN9O2/c1-20(2,3)30-8-10-6-11(7-12(21)15(10)29-30)24-18-16(17(23)31)27-28-19(26-18)25-14-4-5-32-9-13(14)22/h4-8H,9,22H2,1-3H3,(H2,23,31)(H2,24,25,26,28)
InChIKeyHRKRGKNBHDSCHU-UHFFFAOYSA-N
MW455.91 g/mol
LogP2.60
Rot. Bonds5

About 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 86344922) has the molecular formula C20H22ClN9O2 and a molecular weight of 455.91 g/mol. Its IUPAC name is 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID86344922
Molecular FormulaC20H22ClN9O2
Molecular Weight455.91 g/mol
Exact Mass455.16
IUPAC Name3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCC(C)(C)n1cc2cc(Nc3nc(NC4=C(N)COC=C4)nnc3C(N)=O)cc(Cl)c2n1
InChIInChI=1S/C20H22ClN9O2/c1-20(2,3)30-8-10-6-11(7-12(21)15(10)29-30)24-18-16(17(23)31)27-28-19(26-18)25-14-4-5-32-9-13(14)22/h4-8H,9,22H2,1-3H3,(H2,23,31)(H2,24,25,26,28)
InChIKeyHRKRGKNBHDSCHU-UHFFFAOYSA-N
XLogP2.60
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 86344922) is 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is CC(C)(C)n1cc2cc(Nc3nc(NC4=C(N)COC=C4)nnc3C(N)=O)cc(Cl)c2n1.
What is the InChIKey of 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is HRKRGKNBHDSCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN9O2/c1-20(2,3)30-8-10-6-11(7-12(21)15(10)29-30)24-18-16(17(23)31)27-28-19(26-18)25-14-4-5-32-9-13(14)22/h4-8H,9,22H2,1-3H3,(H2,23,31)(H2,24,25,26,28).
What are the key properties of 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 455.91 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 86344922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).