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

C17H13ClFN7 — CID 167249789

IUPAC2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2ccc(F)cc2Cl)nc(-c2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H13ClFN7/c18-13-6-12(19)4-3-10(13)7-21-17-24-15(23-16(20)25-17)9-1-2-11-8-22-26-14(11)5-9/h1-6,8H,7H2,(H,22,26)(H3,20,21,23,24,25)
InChIKeyWLQOTVFYUBCUOI-UHFFFAOYSA-N
MW369.79 g/mol
LogP3.40
Rot. Bonds4

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

2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 167249789) has the molecular formula C17H13ClFN7 and a molecular weight of 369.79 g/mol. Its IUPAC name is 2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
PubChem CID167249789
Molecular FormulaC17H13ClFN7
Molecular Weight369.79 g/mol
Exact Mass369.09
IUPAC Name2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2ccc(F)cc2Cl)nc(-c2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H13ClFN7/c18-13-6-12(19)4-3-10(13)7-21-17-24-15(23-16(20)25-17)9-1-2-11-8-22-26-14(11)5-9/h1-6,8H,7H2,(H,22,26)(H3,20,21,23,24,25)
InChIKeyWLQOTVFYUBCUOI-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-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine (CID 167249789) is 2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(NCc2ccc(F)cc2Cl)nc(-c2ccc3cn[nH]c3c2)n1.
What is the InChIKey of 2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is WLQOTVFYUBCUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN7/c18-13-6-12(19)4-3-10(13)7-21-17-24-15(23-16(20)25-17)9-1-2-11-8-22-26-14(11)5-9/h1-6,8H,7H2,(H,22,26)(H3,20,21,23,24,25).
What are the key properties of 2-N-[(2-chloro-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
2-N-[(2-chloro-4-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-4-fluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 167249789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).