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

C17H12ClF2N7 — CID 167249926

IUPAC2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2c(Cl)ccc(F)c2F)nc(-c2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H12ClF2N7/c18-11-3-4-12(19)14(20)10(11)7-22-17-25-15(24-16(21)26-17)8-1-2-9-6-23-27-13(9)5-8/h1-6H,7H2,(H,23,27)(H3,21,22,24,25,26)
InChIKeyPNXJTKXIEGLWGA-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.54
Rot. Bonds4

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

2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 167249926) has the molecular formula C17H12ClF2N7 and a molecular weight of 387.78 g/mol. Its IUPAC name is 2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
PubChem CID167249926
Molecular FormulaC17H12ClF2N7
Molecular Weight387.78 g/mol
Exact Mass387.08
IUPAC Name2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2c(Cl)ccc(F)c2F)nc(-c2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H12ClF2N7/c18-11-3-4-12(19)14(20)10(11)7-22-17-25-15(24-16(21)26-17)8-1-2-9-6-23-27-13(9)5-8/h1-6H,7H2,(H,23,27)(H3,21,22,24,25,26)
InChIKeyPNXJTKXIEGLWGA-UHFFFAOYSA-N
XLogP3.54
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine (CID 167249926) is 2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(NCc2c(Cl)ccc(F)c2F)nc(-c2ccc3cn[nH]c3c2)n1.
What is the InChIKey of 2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PNXJTKXIEGLWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N7/c18-11-3-4-12(19)14(20)10(11)7-22-17-25-15(24-16(21)26-17)8-1-2-9-6-23-27-13(9)5-8/h1-6H,7H2,(H,23,27)(H3,21,22,24,25,26).
What are the key properties of 2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine?
2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 387.78 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(6-chloro-2,3-difluorophenyl)methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 167249926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).