N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine

C24H25ClN4O3 — CID 70004156

IUPACN-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cccc4c(Cl)coc34)ncnc2cc1OCCCC1CCNC1
InChIInChI=1S/C24H25ClN4O3/c1-30-21-10-17-20(11-22(21)31-9-3-4-15-7-8-26-12-15)27-14-28-24(17)29-19-6-2-5-16-18(25)13-32-23(16)19/h2,5-6,10-11,13-15,26H,3-4,7-9,12H2,1H3,(H,27,28,29)
InChIKeyQYVKVEOBSIQRMH-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.55
Rot. Bonds8

About N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine

N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine (PubChem CID 70004156) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine
PubChem CID70004156
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cccc4c(Cl)coc34)ncnc2cc1OCCCC1CCNC1
InChIInChI=1S/C24H25ClN4O3/c1-30-21-10-17-20(11-22(21)31-9-3-4-15-7-8-26-12-15)27-14-28-24(17)29-19-6-2-5-16-18(25)13-32-23(16)19/h2,5-6,10-11,13-15,26H,3-4,7-9,12H2,1H3,(H,27,28,29)
InChIKeyQYVKVEOBSIQRMH-UHFFFAOYSA-N
XLogP5.55
TPSA81.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(pyrrolidin-3-ylmethoxy)quinazolin-4-amine
CID 68519315
1-[4-[(3-chloro-1-benzofuran-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-3-morpholin-4-ylpropan-2-ol
CID 10116957
2-chloro-3-[[6-methoxy-7-(3-methoxypropoxy)quinazolin-4-yl]amino]phenol
CID 118112159
6-[3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;dihydrochloride
CID 161464071
6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride
CID 140765458
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
6,7-dimethoxy-N-naphthalen-1-ylquinazolin-4-amine;hydrochloride
CID 18770834
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]quinazolin-4-amine
CID 10391639
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-(3-chloro-2,5-difluorophenyl)-7-methoxy-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-amine
CID 68750156
7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine
CID 118457220
N-(2,4-dichloro-5-methoxyphenyl)-7-methoxy-8-(2-morpholin-2-ylethoxy)benzo[g]quinazolin-4-amine
CID 91020683

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine (CID 70004156) is N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3cccc4c(Cl)coc34)ncnc2cc1OCCCC1CCNC1.
What is the InChIKey of N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine?
The InChIKey is QYVKVEOBSIQRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-30-21-10-17-20(11-22(21)31-9-3-4-15-7-8-26-12-15)27-14-28-24(17)29-19-6-2-5-16-18(25)13-32-23(16)19/h2,5-6,10-11,13-15,26H,3-4,7-9,12H2,1H3,(H,27,28,29).
What are the key properties of N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine?
N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine has a molecular weight of 452.94 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 70004156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).