N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide

C19H17Cl2FN4O2 — CID 90322885

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCl
InChIInChI=1S/C19H17Cl2FN4O2/c1-11(27)25-17-8-13-16(9-18(17)28-6-2-5-20)23-10-24-19(13)26-12-3-4-15(22)14(21)7-12/h3-4,7-10H,2,5-6H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyILWUVBBBMPYLOB-UHFFFAOYSA-N
MW423.28 g/mol
LogP5.13
Rot. Bonds7

About N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide

N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide (PubChem CID 90322885) has the molecular formula C19H17Cl2FN4O2 and a molecular weight of 423.28 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
PubChem CID90322885
Molecular FormulaC19H17Cl2FN4O2
Molecular Weight423.28 g/mol
Exact Mass422.07
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCl
InChIInChI=1S/C19H17Cl2FN4O2/c1-11(27)25-17-8-13-16(9-18(17)28-6-2-5-20)23-10-24-19(13)26-12-3-4-15(22)14(21)7-12/h3-4,7-10H,2,5-6H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyILWUVBBBMPYLOB-UHFFFAOYSA-N
XLogP5.13
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.28
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 140958194
N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]pentanamide
CID 142735679
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide (CID 90322885) is N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide is CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCl.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide?
The InChIKey is ILWUVBBBMPYLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2/c1-11(27)25-17-8-13-16(9-18(17)28-6-2-5-20)23-10-24-19(13)26-12-3-4-15(22)14(21)7-12/h3-4,7-10H,2,5-6H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide has a molecular weight of 423.28 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide is sourced from PubChem (CID 90322885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).