(Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

C28H28ClFN6O3 — CID 85471147

IUPAC(Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIInChI=1S/C28H28ClFN6O3/c1-5-38-26-14-23-20(13-24(26)35-28(37)22(30)10-11-36(3)4)27(33-16-32-23)34-18-7-9-25(21(29)12-18)39-19-8-6-17(2)31-15-19/h6-10,12-16H,5,11H2,1-4H3,(H,35,37)(H,32,33,34)/b22-10-
InChIKeyDJAMFWBXWBHEQD-YVNNLAQVSA-N
MW551.02 g/mol
LogP6.27
Rot. Bonds10

About (Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

(Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (PubChem CID 85471147) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is (Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
PubChem CID85471147
Molecular FormulaC28H28ClFN6O3
Molecular Weight551.02 g/mol
Exact Mass550.19
IUPAC Name(Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIInChI=1S/C28H28ClFN6O3/c1-5-38-26-14-23-20(13-24(26)35-28(37)22(30)10-11-36(3)4)27(33-16-32-23)34-18-7-9-25(21(29)12-18)39-19-8-6-17(2)31-15-19/h6-10,12-16H,5,11H2,1-4H3,(H,35,37)(H,32,33,34)/b22-10-
InChIKeyDJAMFWBXWBHEQD-YVNNLAQVSA-N
XLogP6.27
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.02
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The IUPAC name of (Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (CID 85471147) is (Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.
What is the SMILES notation for (Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The canonical SMILES for (Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is CCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C.
What is the InChIKey of (Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The InChIKey is DJAMFWBXWBHEQD-YVNNLAQVSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-5-38-26-14-23-20(13-24(26)35-28(37)22(30)10-11-36(3)4)27(33-16-32-23)34-18-7-9-25(21(29)12-18)39-19-8-6-17(2)31-15-19/h6-10,12-16H,5,11H2,1-4H3,(H,35,37)(H,32,33,34)/b22-10-.
What are the key properties of (Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
(Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide has a molecular weight of 551.02 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is sourced from PubChem (CID 85471147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).