N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine

C28H33ClFN5O — CID 58998362

IUPACN-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C#CC(CC)(CC)N1CCN(C)CC1
InChIInChI=1S/C28H33ClFN5O/c1-5-28(6-2,35-14-12-34(4)13-15-35)11-10-20-16-22-25(18-26(20)36-7-3)31-19-32-27(22)33-21-8-9-24(30)23(29)17-21/h8-9,16-19H,5-7,12-15H2,1-4H3,(H,31,32,33)
InChIKeyPBGSSXGSIGZUSE-UHFFFAOYSA-N
MW510.06 g/mol
LogP5.72
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine (PubChem CID 58998362) has the molecular formula C28H33ClFN5O and a molecular weight of 510.06 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine
PubChem CID58998362
Molecular FormulaC28H33ClFN5O
Molecular Weight510.06 g/mol
Exact Mass509.24
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C#CC(CC)(CC)N1CCN(C)CC1
InChIInChI=1S/C28H33ClFN5O/c1-5-28(6-2,35-14-12-34(4)13-15-35)11-10-20-16-22-25(18-26(20)36-7-3)31-19-32-27(22)33-21-8-9-24(30)23(29)17-21/h8-9,16-19H,5-7,12-15H2,1-4H3,(H,31,32,33)
InChIKeyPBGSSXGSIGZUSE-UHFFFAOYSA-N
XLogP5.72
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine
CID 58998085
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
CID 71158359
2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid
CID 159257725
4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine
CID 58998309
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998197
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
CID 126689897
1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile
CID 158879369
N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine (CID 58998362) is N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C#CC(CC)(CC)N1CCN(C)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine?
The InChIKey is PBGSSXGSIGZUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O/c1-5-28(6-2,35-14-12-34(4)13-15-35)11-10-20-16-22-25(18-26(20)36-7-3)31-19-32-27(22)33-21-8-9-24(30)23(29)17-21/h8-9,16-19H,5-7,12-15H2,1-4H3,(H,31,32,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine has a molecular weight of 510.06 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine is sourced from PubChem (CID 58998362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).