4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine

C25H21F4N7 — CID 20626510

IUPAC4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine
SMILESCNCCNc1ccc2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4c(F)cccc34)c2c1
InChIInChI=1S/C25H21F4N7/c1-30-11-12-31-14-9-10-20-17(13-14)23(34-24-16-6-4-8-19(26)21(16)35-36-24)33-22(32-20)15-5-2-3-7-18(15)25(27,28)29/h2-10,13,30-31H,11-12H2,1H3,(H2,32,33,34,35,36)
InChIKeyRUASXSXDDVANFV-UHFFFAOYSA-N
MW495.48 g/mol
LogP5.71
Rot. Bonds7

About 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine

4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine (PubChem CID 20626510) has the molecular formula C25H21F4N7 and a molecular weight of 495.48 g/mol. Its IUPAC name is 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine
PubChem CID20626510
Molecular FormulaC25H21F4N7
Molecular Weight495.48 g/mol
Exact Mass495.18
IUPAC Name4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine
SMILESCNCCNc1ccc2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4c(F)cccc34)c2c1
InChIInChI=1S/C25H21F4N7/c1-30-11-12-31-14-9-10-20-17(13-14)23(34-24-16-6-4-8-19(26)21(16)35-36-24)33-22(32-20)15-5-2-3-7-18(15)25(27,28)29/h2-10,13,30-31H,11-12H2,1H3,(H2,32,33,34,35,36)
InChIKeyRUASXSXDDVANFV-UHFFFAOYSA-N
XLogP5.71
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine (CID 20626510) is 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine is CNCCNc1ccc2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4c(F)cccc34)c2c1.
What is the InChIKey of 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine?
The InChIKey is RUASXSXDDVANFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7/c1-30-11-12-31-14-9-10-20-17(13-14)23(34-24-16-6-4-8-19(26)21(16)35-36-24)33-22(32-20)15-5-2-3-7-18(15)25(27,28)29/h2-10,13,30-31H,11-12H2,1H3,(H2,32,33,34,35,36).
What are the key properties of 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine?
4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine has a molecular weight of 495.48 g/mol, XLogP of 5.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-fluoro-1H-indazol-3-yl)-6-N-[2-(methylamino)ethyl]-2-[2-(trifluoromethyl)phenyl]quinazoline-4,6-diamine is sourced from PubChem (CID 20626510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).