N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C23H20F3N5 — CID 22030006

IUPACN-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(C)Cc1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C23H20F3N5/c1-14(2)10-16-6-7-17(12-28-16)31-22-18-8-5-15(11-20(18)29-13-30-22)21-19(23(24,25)26)4-3-9-27-21/h3-9,11-14H,10H2,1-2H3,(H,29,30,31)
InChIKeyDJXMSGJDWVBKMT-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.05
Rot. Bonds5

About N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030006) has the molecular formula C23H20F3N5 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030006
Molecular FormulaC23H20F3N5
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC NameN-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(C)Cc1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C23H20F3N5/c1-14(2)10-16-6-7-17(12-28-16)31-22-18-8-5-15(11-20(18)29-13-30-22)21-19(23(24,25)26)4-3-9-27-21/h3-9,11-14H,10H2,1-2H3,(H,29,30,31)
InChIKeyDJXMSGJDWVBKMT-UHFFFAOYSA-N
XLogP6.05
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030006) is N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC(C)Cc1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1.
What is the InChIKey of N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is DJXMSGJDWVBKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5/c1-14(2)10-16-6-7-17(12-28-16)31-22-18-8-5-15(11-20(18)29-13-30-22)21-19(23(24,25)26)4-3-9-27-21/h3-9,11-14H,10H2,1-2H3,(H,29,30,31).
What are the key properties of N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 423.44 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).