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

C22H26ClN4O2P — CID 129263058

IUPACN-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(P)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C22H26ClN4O2P/c1-28-19-12-16-18(13-20(19)29-10-4-9-27-7-2-3-8-27)24-14-25-22(16)26-15-5-6-21(30)17(23)11-15/h5-6,11-14H,2-4,7-10,30H2,1H3,(H,24,25,26)
InChIKeyHLKJGSZZVGWZJY-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.40
Rot. Bonds8

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

N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 129263058) has the molecular formula C22H26ClN4O2P and a molecular weight of 444.90 g/mol. Its IUPAC name is N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID129263058
Molecular FormulaC22H26ClN4O2P
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC NameN-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(P)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C22H26ClN4O2P/c1-28-19-12-16-18(13-20(19)29-10-4-9-27-7-2-3-8-27)24-14-25-22(16)26-15-5-6-21(30)17(23)11-15/h5-6,11-14H,2-4,7-10,30H2,1H3,(H,24,25,26)
InChIKeyHLKJGSZZVGWZJY-UHFFFAOYSA-N
XLogP4.40
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 10460817
N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine
CID 51352659
N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473
1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea
CID 134152440
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 129263058) is N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc(P)c(Cl)c3)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is HLKJGSZZVGWZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN4O2P/c1-28-19-12-16-18(13-20(19)29-10-4-9-27-7-2-3-8-27)24-14-25-22(16)26-15-5-6-21(30)17(23)11-15/h5-6,11-14H,2-4,7-10,30H2,1H3,(H,24,25,26).
What are the key properties of N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 444.90 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 129263058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).