but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine

C30H33FN6O3 — CID 171095480

IUPACbut-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine
SMILESC#CCC.C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc(N5CCOCC5)c(OC)c34)c(F)c2)=CC1
InChIInChI=1S/C26H27FN6O3.C4H6/c1-3-30-33-10-8-18(9-11-33)36-19-4-5-21(20(27)16-19)31-26-24-22(28-17-29-26)6-7-23(25(24)34-2)32-12-14-35-15-13-32;1-3-4-2/h3-10,16-17H,11-15H2,1-2H3,(H,28,29,31);1H,4H2,2H3/b30-3-;
InChIKeyDEBSZMWVRJWPJI-KZIOAGLMSA-N
MW544.63 g/mol
LogP5.49
Rot. Bonds7

About but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine

but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine (PubChem CID 171095480) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine.

Molecular Properties

Compound Namebut-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine
PubChem CID171095480
Molecular FormulaC30H33FN6O3
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC Namebut-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine
SMILESC#CCC.C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc(N5CCOCC5)c(OC)c34)c(F)c2)=CC1
InChIInChI=1S/C26H27FN6O3.C4H6/c1-3-30-33-10-8-18(9-11-33)36-19-4-5-21(20(27)16-19)31-26-24-22(28-17-29-26)6-7-23(25(24)34-2)32-12-14-35-15-13-32;1-3-4-2/h3-10,16-17H,11-15H2,1-2H3,(H,28,29,31);1H,4H2,2H3/b30-3-;
InChIKeyDEBSZMWVRJWPJI-KZIOAGLMSA-N
XLogP5.49
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine?
The IUPAC name of but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine (CID 171095480) is but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine.
What is the SMILES notation for but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine?
The canonical SMILES for but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine is C#CCC.C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc(N5CCOCC5)c(OC)c34)c(F)c2)=CC1.
What is the InChIKey of but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine?
The InChIKey is DEBSZMWVRJWPJI-KZIOAGLMSA-N. The full InChI is InChI=1S/C26H27FN6O3.C4H6/c1-3-30-33-10-8-18(9-11-33)36-19-4-5-21(20(27)16-19)31-26-24-22(28-17-29-26)6-7-23(25(24)34-2)32-12-14-35-15-13-32;1-3-4-2/h3-10,16-17H,11-15H2,1-2H3,(H,28,29,31);1H,4H2,2H3/b30-3-;.
What are the key properties of but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine?
but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine has a molecular weight of 544.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine is sourced from PubChem (CID 171095480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).