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

C24H23ClFN7O — CID 166164002

IUPAC2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NC2(c3cccc(F)c3Cl)CC2)nc(-c2ccc3cnn(C4CCCCO4)c3c2)n1
InChIInChI=1S/C24H23ClFN7O/c25-20-16(4-3-5-17(20)26)24(9-10-24)32-23-30-21(29-22(27)31-23)14-7-8-15-13-28-33(18(15)12-14)19-6-1-2-11-34-19/h3-5,7-8,12-13,19H,1-2,6,9-11H2,(H3,27,29,30,31,32)
InChIKeyJRRXZHVGBHWWBD-UHFFFAOYSA-N
MW479.95 g/mol
LogP5.06
Rot. Bonds5

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

2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 166164002) has the molecular formula C24H23ClFN7O and a molecular weight of 479.95 g/mol. Its IUPAC name is 2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
PubChem CID166164002
Molecular FormulaC24H23ClFN7O
Molecular Weight479.95 g/mol
Exact Mass479.16
IUPAC Name2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NC2(c3cccc(F)c3Cl)CC2)nc(-c2ccc3cnn(C4CCCCO4)c3c2)n1
InChIInChI=1S/C24H23ClFN7O/c25-20-16(4-3-5-17(20)26)24(9-10-24)32-23-30-21(29-22(27)31-23)14-7-8-15-13-28-33(18(15)12-14)19-6-1-2-11-34-19/h3-5,7-8,12-13,19H,1-2,6,9-11H2,(H3,27,29,30,31,32)
InChIKeyJRRXZHVGBHWWBD-UHFFFAOYSA-N
XLogP5.06
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.95
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine (CID 166164002) is 2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine is Nc1nc(NC2(c3cccc(F)c3Cl)CC2)nc(-c2ccc3cnn(C4CCCCO4)c3c2)n1.
What is the InChIKey of 2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JRRXZHVGBHWWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O/c25-20-16(4-3-5-17(20)26)24(9-10-24)32-23-30-21(29-22(27)31-23)14-7-8-15-13-28-33(18(15)12-14)19-6-1-2-11-34-19/h3-5,7-8,12-13,19H,1-2,6,9-11H2,(H3,27,29,30,31,32).
What are the key properties of 2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 479.95 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 166164002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).