8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine

C24H20F3N7 — CID 20626394

IUPAC8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine
SMILESNCCNc1cccc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C24H20F3N7/c25-24(26,27)17-9-3-1-6-14(17)21-30-20-16(8-5-11-19(20)29-13-12-28)22(31-21)32-23-15-7-2-4-10-18(15)33-34-23/h1-11,29H,12-13,28H2,(H2,30,31,32,33,34)
InChIKeyORLWESFYEQEZDA-UHFFFAOYSA-N
MW463.47 g/mol
LogP5.31
Rot. Bonds6

About 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine

8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine (PubChem CID 20626394) has the molecular formula C24H20F3N7 and a molecular weight of 463.47 g/mol. Its IUPAC name is 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine.

Molecular Properties

Compound Name8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine
PubChem CID20626394
Molecular FormulaC24H20F3N7
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Name8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine
SMILESNCCNc1cccc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C24H20F3N7/c25-24(26,27)17-9-3-1-6-14(17)21-30-20-16(8-5-11-19(20)29-13-12-28)22(31-21)32-23-15-7-2-4-10-18(15)33-34-23/h1-11,29H,12-13,28H2,(H2,30,31,32,33,34)
InChIKeyORLWESFYEQEZDA-UHFFFAOYSA-N
XLogP5.31
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine?
The IUPAC name of 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine (CID 20626394) is 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine.
What is the SMILES notation for 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine?
The canonical SMILES for 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine is NCCNc1cccc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc12.
What is the InChIKey of 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine?
The InChIKey is ORLWESFYEQEZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7/c25-24(26,27)17-9-3-1-6-14(17)21-30-20-16(8-5-11-19(20)29-13-12-28)22(31-21)32-23-15-7-2-4-10-18(15)33-34-23/h1-11,29H,12-13,28H2,(H2,30,31,32,33,34).
What are the key properties of 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine?
8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine has a molecular weight of 463.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-aminoethyl)-4-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]quinazoline-4,8-diamine is sourced from PubChem (CID 20626394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).