butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine

C37H49FN8O2 — CID 143748999

IUPACbutane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine
SMILESCCCC.CCNC.CN.[H]/N=C/c1cc(Nc2ncnc3ccc(-n4cc(C=O)c(CCO)c4)cc23)ccc1NCc1ccc(F)cc1
InChIInChI=1S/C29H25FN6O2.C4H10.C3H9N.CH5N/c30-23-3-1-19(2-4-23)14-32-27-7-5-24(11-21(27)13-31)35-29-26-12-25(6-8-28(26)33-18-34-29)36-15-20(9-10-37)22(16-36)17-38;2*1-3-4-2;1-2/h1-8,11-13,15-18,31-32,37H,9-10,14H2,(H,33,34,35);3-4H2,1-2H3;4H,3H2,1-2H3;2H2,1H3/b31-13+;;;
InChIKeyIHUZHAQYHAXOJK-SKZUCUQYSA-N
MW656.85 g/mol
LogP6.87
Rot. Bonds12

About butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine

butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine (PubChem CID 143748999) has the molecular formula C37H49FN8O2 and a molecular weight of 656.85 g/mol. Its IUPAC name is butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine.

Molecular Properties

Compound Namebutane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine
PubChem CID143748999
Molecular FormulaC37H49FN8O2
Molecular Weight656.85 g/mol
Exact Mass656.40
IUPAC Namebutane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine
SMILESCCCC.CCNC.CN.[H]/N=C/c1cc(Nc2ncnc3ccc(-n4cc(C=O)c(CCO)c4)cc23)ccc1NCc1ccc(F)cc1
InChIInChI=1S/C29H25FN6O2.C4H10.C3H9N.CH5N/c30-23-3-1-19(2-4-23)14-32-27-7-5-24(11-21(27)13-31)35-29-26-12-25(6-8-28(26)33-18-34-29)36-15-20(9-10-37)22(16-36)17-38;2*1-3-4-2;1-2/h1-8,11-13,15-18,31-32,37H,9-10,14H2,(H,33,34,35);3-4H2,1-2H3;4H,3H2,1-2H3;2H2,1H3/b31-13+;;;
InChIKeyIHUZHAQYHAXOJK-SKZUCUQYSA-N
XLogP6.87
TPSA153.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 56.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 143748766
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde
CID 141179840
1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane
CID 143748899
1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 143748553
1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-methylsulfonylethylamino)propan-2-ol
CID 143748441
1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol
CID 143748453
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
CID 143748986
4-N-(4-propylphenyl)quinazoline-4,6-diamine
CID 64589074
7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921739
methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466647
(E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
CID 146609953
4-N-(4-fluorophenyl)quinazoline-4,6-diamine
CID 64590257

Frequently Asked Questions

What is the IUPAC name of butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine?
The IUPAC name of butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine (CID 143748999) is butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine.
What is the SMILES notation for butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine?
The canonical SMILES for butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine is CCCC.CCNC.CN.[H]/N=C/c1cc(Nc2ncnc3ccc(-n4cc(C=O)c(CCO)c4)cc23)ccc1NCc1ccc(F)cc1.
What is the InChIKey of butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine?
The InChIKey is IHUZHAQYHAXOJK-SKZUCUQYSA-N. The full InChI is InChI=1S/C29H25FN6O2.C4H10.C3H9N.CH5N/c30-23-3-1-19(2-4-23)14-32-27-7-5-24(11-21(27)13-31)35-29-26-12-25(6-8-28(26)33-18-34-29)36-15-20(9-10-37)22(16-36)17-38;2*1-3-4-2;1-2/h1-8,11-13,15-18,31-32,37H,9-10,14H2,(H,33,34,35);3-4H2,1-2H3;4H,3H2,1-2H3;2H2,1H3/b31-13+;;;.
What are the key properties of butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine?
butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine has a molecular weight of 656.85 g/mol, XLogP of 6.87, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine is sourced from PubChem (CID 143748999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).