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

C21H29N9O2 — CID 71543230

IUPAC3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)cc2cn(C(C)(C)C)nc12
InChIInChI=1S/C21H29N9O2/c1-11-7-13(8-12-9-30(21(2,3)4)29-16(11)12)24-19-17(18(23)31)27-28-20(26-19)25-15-5-6-32-10-14(15)22/h7-9,14-15H,5-6,10,22H2,1-4H3,(H2,23,31)(H2,24,25,26,28)/t14-,15+/m0/s1
InChIKeyATERGQQFFHVNOJ-LSDHHAIUSA-N
MW439.52 g/mol
LogP1.66
Rot. Bonds5

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

3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 71543230) has the molecular formula C21H29N9O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-methylindazol-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-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID71543230
Molecular FormulaC21H29N9O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)cc2cn(C(C)(C)C)nc12
InChIInChI=1S/C21H29N9O2/c1-11-7-13(8-12-9-30(21(2,3)4)29-16(11)12)24-19-17(18(23)31)27-28-20(26-19)25-15-5-6-32-10-14(15)22/h7-9,14-15H,5-6,10,22H2,1-4H3,(H2,23,31)(H2,24,25,26,28)/t14-,15+/m0/s1
InChIKeyATERGQQFFHVNOJ-LSDHHAIUSA-N
XLogP1.66
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.66
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-methylindazol-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-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 71543230) is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-methylindazol-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-methylindazol-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-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)cc2cn(C(C)(C)C)nc12.
What is the InChIKey of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is ATERGQQFFHVNOJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H29N9O2/c1-11-7-13(8-12-9-30(21(2,3)4)29-16(11)12)24-19-17(18(23)31)27-28-20(26-19)25-15-5-6-32-10-14(15)22/h7-9,14-15H,5-6,10,22H2,1-4H3,(H2,23,31)(H2,24,25,26,28)/t14-,15+/m0/s1.
What are the key properties of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(2-tert-butyl-7-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 1.66, 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-methylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71543230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).