2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine

C22H21ClFN7O — CID 166163839

IUPAC2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2cccc(F)c2Cl)nc(-c2ccc3cnn(C4CCCCO4)c3c2)n1
InChIInChI=1S/C22H21ClFN7O/c23-19-15(4-3-5-16(19)24)11-26-22-29-20(28-21(25)30-22)13-7-8-14-12-27-31(17(14)10-13)18-6-1-2-9-32-18/h3-5,7-8,10,12,18H,1-2,6,9,11H2,(H3,25,26,28,29,30)
InChIKeyBJMCWVTYWRNHNQ-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.57
Rot. Bonds5

About 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine

2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 166163839) has the molecular formula C22H21ClFN7O and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
PubChem CID166163839
Molecular FormulaC22H21ClFN7O
Molecular Weight453.91 g/mol
Exact Mass453.15
IUPAC Name2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2cccc(F)c2Cl)nc(-c2ccc3cnn(C4CCCCO4)c3c2)n1
InChIInChI=1S/C22H21ClFN7O/c23-19-15(4-3-5-16(19)24)11-26-22-29-20(28-21(25)30-22)13-7-8-14-12-27-31(17(14)10-13)18-6-1-2-9-32-18/h3-5,7-8,10,12,18H,1-2,6,9,11H2,(H3,25,26,28,29,30)
InChIKeyBJMCWVTYWRNHNQ-UHFFFAOYSA-N
XLogP4.57
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine (CID 166163839) is 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine is Nc1nc(NCc2cccc(F)c2Cl)nc(-c2ccc3cnn(C4CCCCO4)c3c2)n1.
What is the InChIKey of 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BJMCWVTYWRNHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O/c23-19-15(4-3-5-16(19)24)11-26-22-29-20(28-21(25)30-22)13-7-8-14-12-27-31(17(14)10-13)18-6-1-2-9-32-18/h3-5,7-8,10,12,18H,1-2,6,9,11H2,(H3,25,26,28,29,30).
What are the key properties of 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 453.91 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chloro-3-fluorophenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 166163839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).