N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C31H35F3N6O — CID 22030041

IUPACN-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN1CCN(CCOc2cc(Nc3ncnc4cc(-c5ncccc5C(F)(F)F)ccc34)ccc2C(C)(C)C)CC1
InChIInChI=1S/C31H35F3N6O/c1-30(2,3)24-10-8-22(19-27(24)41-17-16-40-14-12-39(4)13-15-40)38-29-23-9-7-21(18-26(23)36-20-37-29)28-25(31(32,33)34)6-5-11-35-28/h5-11,18-20H,12-17H2,1-4H3,(H,36,37,38)
InChIKeyWRYYOPYUINPQEW-UHFFFAOYSA-N
MW564.66 g/mol
LogP6.38
Rot. Bonds7

About N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030041) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030041
Molecular FormulaC31H35F3N6O
Molecular Weight564.66 g/mol
Exact Mass564.28
IUPAC NameN-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN1CCN(CCOc2cc(Nc3ncnc4cc(-c5ncccc5C(F)(F)F)ccc34)ccc2C(C)(C)C)CC1
InChIInChI=1S/C31H35F3N6O/c1-30(2,3)24-10-8-22(19-27(24)41-17-16-40-14-12-39(4)13-15-40)38-29-23-9-7-21(18-26(23)36-20-37-29)28-25(31(32,33)34)6-5-11-35-28/h5-11,18-20H,12-17H2,1-4H3,(H,36,37,38)
InChIKeyWRYYOPYUINPQEW-UHFFFAOYSA-N
XLogP6.38
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030041) is N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CN1CCN(CCOc2cc(Nc3ncnc4cc(-c5ncccc5C(F)(F)F)ccc34)ccc2C(C)(C)C)CC1.
What is the InChIKey of N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is WRYYOPYUINPQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-30(2,3)24-10-8-22(19-27(24)41-17-16-40-14-12-39(4)13-15-40)38-29-23-9-7-21(18-26(23)36-20-37-29)28-25(31(32,33)34)6-5-11-35-28/h5-11,18-20H,12-17H2,1-4H3,(H,36,37,38).
What are the key properties of N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 564.66 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).