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

C31H34F3N5O — CID 71058772

IUPACN-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESC[C@@H]1CCCN1CCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc1C(C)(C)C
InChIInChI=1S/C31H34F3N5O/c1-20-7-6-14-39(20)15-16-40-27-18-22(10-12-24(27)30(2,3)4)38-29-23-11-9-21(17-26(23)36-19-37-29)28-25(31(32,33)34)8-5-13-35-28/h5,8-13,17-20H,6-7,14-16H2,1-4H3,(H,36,37,38)/t20-/m1/s1
InChIKeyWKVDNRPJPYDTLY-HXUWFJFHSA-N
MW549.64 g/mol
LogP7.61
Rot. Bonds7

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

N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 71058772) has the molecular formula C31H34F3N5O and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID71058772
Molecular FormulaC31H34F3N5O
Molecular Weight549.64 g/mol
Exact Mass549.27
IUPAC NameN-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESC[C@@H]1CCCN1CCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc1C(C)(C)C
InChIInChI=1S/C31H34F3N5O/c1-20-7-6-14-39(20)15-16-40-27-18-22(10-12-24(27)30(2,3)4)38-29-23-11-9-21(17-26(23)36-19-37-29)28-25(31(32,33)34)8-5-13-35-28/h5,8-13,17-20H,6-7,14-16H2,1-4H3,(H,36,37,38)/t20-/m1/s1
InChIKeyWKVDNRPJPYDTLY-HXUWFJFHSA-N
XLogP7.61
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 57.61
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-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 71058772) is N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is C[C@@H]1CCCN1CCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)ccc1C(C)(C)C.
What is the InChIKey of N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is WKVDNRPJPYDTLY-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H34F3N5O/c1-20-7-6-14-39(20)15-16-40-27-18-22(10-12-24(27)30(2,3)4)38-29-23-11-9-21(17-26(23)36-19-37-29)28-25(31(32,33)34)8-5-13-35-28/h5,8-13,17-20H,6-7,14-16H2,1-4H3,(H,36,37,38)/t20-/m1/s1.
What are the key properties of N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 549.64 g/mol, XLogP of 7.61, 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-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 71058772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).