4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine

C29H29FN4O — CID 56960071

IUPAC4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine
SMILESCN1[C@@H]2CCC[C@H]1CC(Nc1nc(-c3ccc(Oc4ccc(F)cc4)cc3)c3ccccc3n1)C2
InChIInChI=1S/C29H29FN4O/c1-34-22-5-4-6-23(34)18-21(17-22)31-29-32-27-8-3-2-7-26(27)28(33-29)19-9-13-24(14-10-19)35-25-15-11-20(30)12-16-25/h2-3,7-16,21-23H,4-6,17-18H2,1H3,(H,31,32,33)/t21?,22-,23+
InChIKeyYKKDGYKRDZYCAT-NOTZXAQLSA-N
MW468.58 g/mol
LogP6.66
Rot. Bonds5

About 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine

4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine (PubChem CID 56960071) has the molecular formula C29H29FN4O and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine
PubChem CID56960071
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine
SMILESCN1[C@@H]2CCC[C@H]1CC(Nc1nc(-c3ccc(Oc4ccc(F)cc4)cc3)c3ccccc3n1)C2
InChIInChI=1S/C29H29FN4O/c1-34-22-5-4-6-23(34)18-21(17-22)31-29-32-27-8-3-2-7-26(27)28(33-29)19-9-13-24(14-10-19)35-25-15-11-20(30)12-16-25/h2-3,7-16,21-23H,4-6,17-18H2,1H3,(H,31,32,33)/t21?,22-,23+
InChIKeyYKKDGYKRDZYCAT-NOTZXAQLSA-N
XLogP6.66
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine (CID 56960071) is 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine is CN1[C@@H]2CCC[C@H]1CC(Nc1nc(-c3ccc(Oc4ccc(F)cc4)cc3)c3ccccc3n1)C2.
What is the InChIKey of 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine?
The InChIKey is YKKDGYKRDZYCAT-NOTZXAQLSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-34-22-5-4-6-23(34)18-21(17-22)31-29-32-27-8-3-2-7-26(27)28(33-29)19-9-13-24(14-10-19)35-25-15-11-20(30)12-16-25/h2-3,7-16,21-23H,4-6,17-18H2,1H3,(H,31,32,33)/t21?,22-,23+.
What are the key properties of 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine?
4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine has a molecular weight of 468.58 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine is sourced from PubChem (CID 56960071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).