N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide

C22H21Cl2FN6O — CID 11420132

IUPACN-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1N1CCN(C)CC1
InChIInChI=1S/C22H21Cl2FN6O/c1-3-21(32)28-19-8-13-17(11-20(19)31-6-4-30(2)5-7-31)26-12-27-22(13)29-18-10-15(24)14(23)9-16(18)25/h3,8-12H,1,4-7H2,2H3,(H,28,32)(H,26,27,29)
InChIKeyHRFSIOJQIYPVAI-UHFFFAOYSA-N
MW475.36 g/mol
LogP4.70
Rot. Bonds5

About N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide

N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide (PubChem CID 11420132) has the molecular formula C22H21Cl2FN6O and a molecular weight of 475.36 g/mol. Its IUPAC name is N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide
PubChem CID11420132
Molecular FormulaC22H21Cl2FN6O
Molecular Weight475.36 g/mol
Exact Mass474.11
IUPAC NameN-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1N1CCN(C)CC1
InChIInChI=1S/C22H21Cl2FN6O/c1-3-21(32)28-19-8-13-17(11-20(19)31-6-4-30(2)5-7-31)26-12-27-22(13)29-18-10-15(24)14(23)9-16(18)25/h3,8-12H,1,4-7H2,2H3,(H,28,32)(H,26,27,29)
InChIKeyHRFSIOJQIYPVAI-UHFFFAOYSA-N
XLogP4.70
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide (CID 11420132) is N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1N1CCN(C)CC1.
What is the InChIKey of N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide?
The InChIKey is HRFSIOJQIYPVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN6O/c1-3-21(32)28-19-8-13-17(11-20(19)31-6-4-30(2)5-7-31)26-12-27-22(13)29-18-10-15(24)14(23)9-16(18)25/h3,8-12H,1,4-7H2,2H3,(H,28,32)(H,26,27,29).
What are the key properties of N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide?
N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide has a molecular weight of 475.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dichloro-2-fluoroanilino)-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 11420132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).