N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine

C31H29ClFN5O2 — CID 141179850

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-n5ccc(CCN6CCOCC6)c5)cc34)cc2Cl)c1
InChIInChI=1S/C31H29ClFN5O2/c32-28-17-25(4-7-30(28)40-20-23-2-1-3-24(33)16-23)36-31-27-18-26(5-6-29(27)34-21-35-31)38-11-9-22(19-38)8-10-37-12-14-39-15-13-37/h1-7,9,11,16-19,21H,8,10,12-15,20H2,(H,34,35,36)
InChIKeyGRKJJVKGPHEJDA-UHFFFAOYSA-N
MW558.06 g/mol
LogP6.41
Rot. Bonds9

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine (PubChem CID 141179850) has the molecular formula C31H29ClFN5O2 and a molecular weight of 558.06 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine
PubChem CID141179850
Molecular FormulaC31H29ClFN5O2
Molecular Weight558.06 g/mol
Exact Mass557.20
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-n5ccc(CCN6CCOCC6)c5)cc34)cc2Cl)c1
InChIInChI=1S/C31H29ClFN5O2/c32-28-17-25(4-7-30(28)40-20-23-2-1-3-24(33)16-23)36-31-27-18-26(5-6-29(27)34-21-35-31)38-11-9-22(19-38)8-10-37-12-14-39-15-13-37/h1-7,9,11,16-19,21H,8,10,12-15,20H2,(H,34,35,36)
InChIKeyGRKJJVKGPHEJDA-UHFFFAOYSA-N
XLogP6.41
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)quinazolin-4-amine
CID 71663312
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide
CID 11657235
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine
CID 132561244
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine
CID 87560850
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine
CID 71493474
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(oxetan-2-ylmethyl)pyrrol-3-yl]quinazolin-4-amine
CID 143748620
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 162624249
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine
CID 71494253
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine
CID 141179829

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine (CID 141179850) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-n5ccc(CCN6CCOCC6)c5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine?
The InChIKey is GRKJJVKGPHEJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O2/c32-28-17-25(4-7-30(28)40-20-23-2-1-3-24(33)16-23)36-31-27-18-26(5-6-29(27)34-21-35-31)38-11-9-22(19-38)8-10-37-12-14-39-15-13-37/h1-7,9,11,16-19,21H,8,10,12-15,20H2,(H,34,35,36).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine has a molecular weight of 558.06 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine is sourced from PubChem (CID 141179850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).