3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide

C20H26ClN9O2 — CID 90308807

IUPAC3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCC(C)Cn1ncc2cc(Nc3nc(N[C@@H]4CCOC[C@@H]4N)nnc3C(N)=O)cc(Cl)c21
InChIInChI=1S/C20H26ClN9O2/c1-10(2)8-30-17-11(7-24-30)5-12(6-13(17)21)25-19-16(18(23)31)28-29-20(27-19)26-15-3-4-32-9-14(15)22/h5-7,10,14-15H,3-4,8-9,22H2,1-2H3,(H2,23,31)(H2,25,26,27,29)/t14-,15+/m0/s1
InChIKeyBUCQLFKXVBINCB-LSDHHAIUSA-N
MW459.94 g/mol
LogP1.90
Rot. Bonds7

About 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide

3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 90308807) 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-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID90308807
Molecular FormulaC20H26ClN9O2
Molecular Weight459.94 g/mol
Exact Mass459.19
IUPAC Name3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCC(C)Cn1ncc2cc(Nc3nc(N[C@@H]4CCOC[C@@H]4N)nnc3C(N)=O)cc(Cl)c21
InChIInChI=1S/C20H26ClN9O2/c1-10(2)8-30-17-11(7-24-30)5-12(6-13(17)21)25-19-16(18(23)31)28-29-20(27-19)26-15-3-4-32-9-14(15)22/h5-7,10,14-15H,3-4,8-9,22H2,1-2H3,(H2,23,31)(H2,25,26,27,29)/t14-,15+/m0/s1
InChIKeyBUCQLFKXVBINCB-LSDHHAIUSA-N
XLogP1.90
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 51.90
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-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide (CID 90308807) is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide is CC(C)Cn1ncc2cc(Nc3nc(N[C@@H]4CCOC[C@@H]4N)nnc3C(N)=O)cc(Cl)c21.
What is the InChIKey of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is BUCQLFKXVBINCB-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H26ClN9O2/c1-10(2)8-30-17-11(7-24-30)5-12(6-13(17)21)25-19-16(18(23)31)28-29-20(27-19)26-15-3-4-32-9-14(15)22/h5-7,10,14-15H,3-4,8-9,22H2,1-2H3,(H2,23,31)(H2,25,26,27,29)/t14-,15+/m0/s1.
What are the key properties of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?
3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 459.94 g/mol, XLogP of 1.90, 7 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-[[7-chloro-1-(2-methylpropyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90308807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).