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

C17H13ClFN7 — CID 167250248

IUPAC2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2c(F)cccc2Cl)nc(-c2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H13ClFN7/c18-12-2-1-3-13(19)11(12)8-21-17-24-15(23-16(20)25-17)9-4-5-10-7-22-26-14(10)6-9/h1-7H,8H2,(H,22,26)(H3,20,21,23,24,25)
InChIKeyNOMVIFYOYLENCV-UHFFFAOYSA-N
MW369.79 g/mol
LogP3.40
Rot. Bonds4

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

2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 167250248) has the molecular formula C17H13ClFN7 and a molecular weight of 369.79 g/mol. Its IUPAC name is 2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
PubChem CID167250248
Molecular FormulaC17H13ClFN7
Molecular Weight369.79 g/mol
Exact Mass369.09
IUPAC Name2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2c(F)cccc2Cl)nc(-c2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H13ClFN7/c18-12-2-1-3-13(19)11(12)8-21-17-24-15(23-16(20)25-17)9-4-5-10-7-22-26-14(10)6-9/h1-7H,8H2,(H,22,26)(H3,20,21,23,24,25)
InChIKeyNOMVIFYOYLENCV-UHFFFAOYSA-N
XLogP3.40
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine (CID 167250248) is 2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(NCc2c(F)cccc2Cl)nc(-c2ccc3cn[nH]c3c2)n1.
What is the InChIKey of 2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NOMVIFYOYLENCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN7/c18-12-2-1-3-13(19)11(12)8-21-17-24-15(23-16(20)25-17)9-4-5-10-7-22-26-14(10)6-9/h1-7H,8H2,(H,22,26)(H3,20,21,23,24,25).
What are the key properties of 2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 369.79 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chloro-6-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 167250248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).