N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C28H30F3N5O — CID 22030026

IUPACN-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCNCCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc1C(C)(C)C
InChIInChI=1S/C28H30F3N5O/c1-5-32-13-14-37-24-16-19(9-11-21(24)27(2,3)4)36-26-20-10-8-18(15-23(20)34-17-35-26)25-22(28(29,30)31)7-6-12-33-25/h6-12,15-17,32H,5,13-14H2,1-4H3,(H,34,35,36)
InChIKeySSIGFDURXVCMMY-UHFFFAOYSA-N
MW509.58 g/mol
LogP6.74
Rot. Bonds8

About N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030026) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030026
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC NameN-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCNCCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc1C(C)(C)C
InChIInChI=1S/C28H30F3N5O/c1-5-32-13-14-37-24-16-19(9-11-21(24)27(2,3)4)36-26-20-10-8-18(15-23(20)34-17-35-26)25-22(28(29,30)31)7-6-12-33-25/h6-12,15-17,32H,5,13-14H2,1-4H3,(H,34,35,36)
InChIKeySSIGFDURXVCMMY-UHFFFAOYSA-N
XLogP6.74
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.74
H-Bond Donors ≤ 52
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 N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030026) is N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCNCCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc1C(C)(C)C.
What is the InChIKey of N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is SSIGFDURXVCMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-5-32-13-14-37-24-16-19(9-11-21(24)27(2,3)4)36-26-20-10-8-18(15-23(20)34-17-35-26)25-22(28(29,30)31)7-6-12-33-25/h6-12,15-17,32H,5,13-14H2,1-4H3,(H,34,35,36).
What are the key properties of N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 509.58 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-[2-(ethylamino)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).