N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine

C26H33ClFN5O2 — CID 71158359

IUPACN-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C(C)(C)N1CCN(CCOC)CC1
InChIInChI=1S/C26H33ClFN5O2/c1-5-35-24-16-23-19(25(30-17-29-23)31-18-6-7-22(28)21(27)14-18)15-20(24)26(2,3)33-10-8-32(9-11-33)12-13-34-4/h6-7,14-17H,5,8-13H2,1-4H3,(H,29,30,31)
InChIKeyTUHJOAKJGFDILB-UHFFFAOYSA-N
MW502.03 g/mol
LogP5.06
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine (PubChem CID 71158359) has the molecular formula C26H33ClFN5O2 and a molecular weight of 502.03 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
PubChem CID71158359
Molecular FormulaC26H33ClFN5O2
Molecular Weight502.03 g/mol
Exact Mass501.23
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C(C)(C)N1CCN(CCOC)CC1
InChIInChI=1S/C26H33ClFN5O2/c1-5-35-24-16-23-19(25(30-17-29-23)31-18-6-7-22(28)21(27)14-18)15-20(24)26(2,3)33-10-8-32(9-11-33)12-13-34-4/h6-7,14-17H,5,8-13H2,1-4H3,(H,29,30,31)
InChIKeyTUHJOAKJGFDILB-UHFFFAOYSA-N
XLogP5.06
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine
CID 58998362
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-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-methoxyethoxy)pyrrolidin-1-yl]but-2-enamide
CID 123770241
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
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-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine (CID 71158359) is N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C(C)(C)N1CCN(CCOC)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine?
The InChIKey is TUHJOAKJGFDILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5O2/c1-5-35-24-16-23-19(25(30-17-29-23)31-18-6-7-22(28)21(27)14-18)15-20(24)26(2,3)33-10-8-32(9-11-33)12-13-34-4/h6-7,14-17H,5,8-13H2,1-4H3,(H,29,30,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine has a molecular weight of 502.03 g/mol, XLogP of 5.06, 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-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 71158359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).