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

C20H26ClN9O2 — CID 71541818

IUPAC3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCC(C)(C)n1cc2cc(Nc3nc(N[C@@H]4CCOC[C@@H]4N)nnc3C(N)=O)cc(Cl)c2n1
InChIInChI=1S/C20H26ClN9O2/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/h6-8,13-14H,4-5,9,22H2,1-3H3,(H2,23,31)(H2,24,25,26,28)/t13-,14+/m0/s1
InChIKeyWHLRDMOHBMFATC-UONOGXRCSA-N
MW459.94 g/mol
LogP2.00
Rot. Bonds5

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

3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 71541818) has the molecular formula C20H26ClN9O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID71541818
Molecular FormulaC20H26ClN9O2
Molecular Weight459.94 g/mol
Exact Mass459.19
IUPAC Name3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCC(C)(C)n1cc2cc(Nc3nc(N[C@@H]4CCOC[C@@H]4N)nnc3C(N)=O)cc(Cl)c2n1
InChIInChI=1S/C20H26ClN9O2/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/h6-8,13-14H,4-5,9,22H2,1-3H3,(H2,23,31)(H2,24,25,26,28)/t13-,14+/m0/s1
InChIKeyWHLRDMOHBMFATC-UONOGXRCSA-N
XLogP2.00
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 71541818) is 3-[[(3R,4R)-3-aminooxan-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-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is CC(C)(C)n1cc2cc(Nc3nc(N[C@@H]4CCOC[C@@H]4N)nnc3C(N)=O)cc(Cl)c2n1.
What is the InChIKey of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is WHLRDMOHBMFATC-UONOGXRCSA-N. The full InChI is InChI=1S/C20H26ClN9O2/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/h6-8,13-14H,4-5,9,22H2,1-3H3,(H2,23,31)(H2,24,25,26,28)/t13-,14+/m0/s1.
What are the key properties of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 459.94 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-chloroindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71541818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).