N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine

C26H20ClFN4O — CID 143748499

IUPACN-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine
SMILESFc1cccc(COC2=C(Cl)CC=C(Nc3ncnc4ccc(-c5cc[nH]c5)cc34)C=C2)c1
InChIInChI=1S/C26H20ClFN4O/c27-23-7-5-21(6-9-25(23)33-15-17-2-1-3-20(28)12-17)32-26-22-13-18(19-10-11-29-14-19)4-8-24(22)30-16-31-26/h1-6,8-14,16,29H,7,15H2,(H,30,31,32)
InChIKeyBIYCXKJOQWSNBW-UHFFFAOYSA-N
MW458.92 g/mol
LogP6.69
Rot. Bonds6

About N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine

N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine (PubChem CID 143748499) has the molecular formula C26H20ClFN4O and a molecular weight of 458.92 g/mol. Its IUPAC name is N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine
PubChem CID143748499
Molecular FormulaC26H20ClFN4O
Molecular Weight458.92 g/mol
Exact Mass458.13
IUPAC NameN-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine
SMILESFc1cccc(COC2=C(Cl)CC=C(Nc3ncnc4ccc(-c5cc[nH]c5)cc34)C=C2)c1
InChIInChI=1S/C26H20ClFN4O/c27-23-7-5-21(6-9-25(23)33-15-17-2-1-3-20(28)12-17)32-26-22-13-18(19-10-11-29-14-19)4-8-24(22)30-16-31-26/h1-6,8-14,16,29H,7,15H2,(H,30,31,32)
InChIKeyBIYCXKJOQWSNBW-UHFFFAOYSA-N
XLogP6.69
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 143966068
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662405
N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-(furan-2-yl)quinazolin-4-amine
CID 141012706
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine
CID 141281338
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine
CID 141179829
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)quinazolin-4-amine
CID 71663312
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-quinolin-5-ylquinazolin-4-amine
CID 71662068
1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone
CID 73355586
[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate
CID 87399388
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine
CID 143748679

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine?
The IUPAC name of N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine (CID 143748499) is N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine.
What is the SMILES notation for N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine?
The canonical SMILES for N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine is Fc1cccc(COC2=C(Cl)CC=C(Nc3ncnc4ccc(-c5cc[nH]c5)cc34)C=C2)c1.
What is the InChIKey of N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine?
The InChIKey is BIYCXKJOQWSNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O/c27-23-7-5-21(6-9-25(23)33-15-17-2-1-3-20(28)12-17)32-26-22-13-18(19-10-11-29-14-19)4-8-24(22)30-16-31-26/h1-6,8-14,16,29H,7,15H2,(H,30,31,32).
What are the key properties of N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine?
N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine has a molecular weight of 458.92 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 143748499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).