N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H32F3N5O — CID 22030279

IUPACN-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1OCCN1CCCC1
InChIInChI=1S/C30H32F3N5O/c1-29(2,3)23-11-9-21(18-26(23)39-16-15-38-13-4-5-14-38)37-28-22-10-8-20(17-25(22)35-19-36-28)27-24(30(31,32)33)7-6-12-34-27/h6-12,17-19H,4-5,13-16H2,1-3H3,(H,35,36,37)
InChIKeyVQHNYSHROGURLB-UHFFFAOYSA-N
MW535.61 g/mol
LogP7.23
Rot. Bonds7

About N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030279) has the molecular formula C30H32F3N5O and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030279
Molecular FormulaC30H32F3N5O
Molecular Weight535.61 g/mol
Exact Mass535.26
IUPAC NameN-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1OCCN1CCCC1
InChIInChI=1S/C30H32F3N5O/c1-29(2,3)23-11-9-21(18-26(23)39-16-15-38-13-4-5-14-38)37-28-22-10-8-20(17-25(22)35-19-36-28)27-24(30(31,32)33)7-6-12-34-27/h6-12,17-19H,4-5,13-16H2,1-3H3,(H,35,36,37)
InChIKeyVQHNYSHROGURLB-UHFFFAOYSA-N
XLogP7.23
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030279) is N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1OCCN1CCCC1.
What is the InChIKey of N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is VQHNYSHROGURLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O/c1-29(2,3)23-11-9-21(18-26(23)39-16-15-38-13-4-5-14-38)37-28-22-10-8-20(17-25(22)35-19-36-28)27-24(30(31,32)33)7-6-12-34-27/h6-12,17-19H,4-5,13-16H2,1-3H3,(H,35,36,37).
What are the key properties of N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 535.61 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).