(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

C24H24ClF2N5O3 — CID 71513157

IUPAC(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
SMILESCN(C)C/C=C(\F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H24ClF2N5O3/c1-32(2)7-5-19(27)24(33)31-21-10-16-20(11-22(21)35-15-6-8-34-12-15)28-13-29-23(16)30-14-3-4-18(26)17(25)9-14/h3-5,9-11,13,15H,6-8,12H2,1-2H3,(H,31,33)(H,28,29,30)/b19-5-/t15-/m0/s1
InChIKeyHZBHTRUJNPPRNW-KAZCASEASA-N
MW503.94 g/mol
LogP4.69
Rot. Bonds8

About (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (PubChem CID 71513157) has the molecular formula C24H24ClF2N5O3 and a molecular weight of 503.94 g/mol. Its IUPAC name is (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
PubChem CID71513157
Molecular FormulaC24H24ClF2N5O3
Molecular Weight503.94 g/mol
Exact Mass503.15
IUPAC Name(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
SMILESCN(C)C/C=C(\F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H24ClF2N5O3/c1-32(2)7-5-19(27)24(33)31-21-10-16-20(11-22(21)35-15-6-8-34-12-15)28-13-29-23(16)30-14-3-4-18(26)17(25)9-14/h3-5,9-11,13,15H,6-8,12H2,1-2H3,(H,31,33)(H,28,29,30)/b19-5-/t15-/m0/s1
InChIKeyHZBHTRUJNPPRNW-KAZCASEASA-N
XLogP4.69
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The IUPAC name of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (CID 71513157) is (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.
What is the SMILES notation for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The canonical SMILES for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is CN(C)C/C=C(\F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The InChIKey is HZBHTRUJNPPRNW-KAZCASEASA-N. The full InChI is InChI=1S/C24H24ClF2N5O3/c1-32(2)7-5-19(27)24(33)31-21-10-16-20(11-22(21)35-15-6-8-34-12-15)28-13-29-23(16)30-14-3-4-18(26)17(25)9-14/h3-5,9-11,13,15H,6-8,12H2,1-2H3,(H,31,33)(H,28,29,30)/b19-5-/t15-/m0/s1.
What are the key properties of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide has a molecular weight of 503.94 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is sourced from PubChem (CID 71513157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).