1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane

C33H44ClN5O3 — CID 143748899

IUPAC1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane
SMILESC/C=C\C(COc1ccc(Nc2ncnc3ccc(-n4cc(C=O)c(CCO)c4)cc23)cc1Cl)=N/C.CC.CC.CC
InChIInChI=1S/C27H26ClN5O3.3C2H6/c1-3-4-21(29-2)16-36-26-8-5-20(11-24(26)28)32-27-23-12-22(6-7-25(23)30-17-31-27)33-13-18(9-10-34)19(14-33)15-35;3*1-2/h3-8,11-15,17,34H,9-10,16H2,1-2H3,(H,30,31,32);3*1-2H3/b4-3-,29-21+;;;
InChIKeyBABKVLXOPUOGAF-JRYVUFFESA-N
MW594.20 g/mol
LogP8.27
Rot. Bonds10

About 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane

1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane (PubChem CID 143748899) has the molecular formula C33H44ClN5O3 and a molecular weight of 594.20 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane.

Molecular Properties

Compound Name1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane
PubChem CID143748899
Molecular FormulaC33H44ClN5O3
Molecular Weight594.20 g/mol
Exact Mass593.31
IUPAC Name1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane
SMILESC/C=C\C(COc1ccc(Nc2ncnc3ccc(-n4cc(C=O)c(CCO)c4)cc23)cc1Cl)=N/C.CC.CC.CC
InChIInChI=1S/C27H26ClN5O3.3C2H6/c1-3-4-21(29-2)16-36-26-8-5-20(11-24(26)28)32-27-23-12-22(6-7-25(23)30-17-31-27)33-13-18(9-10-34)19(14-33)15-35;3*1-2/h3-8,11-15,17,34H,9-10,16H2,1-2H3,(H,30,31,32);3*1-2H3/b4-3-,29-21+;;;
InChIKeyBABKVLXOPUOGAF-JRYVUFFESA-N
XLogP8.27
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.20
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde
CID 141179840
2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol
CID 25177752
butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine
CID 143748999
1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 143748526
N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine
CID 126723913
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
CID 143748986
2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane
CID 143005183
N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine
CID 162736616
N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 54043765
6-bromo-N-(3-chloro-4-methoxyphenyl)quinazolin-4-amine
CID 121416177
4-N-[3-chloro-4-(pyridin-4-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 69221072
CID 163884892
CID 163884892

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane?
The IUPAC name of 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane (CID 143748899) is 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane.
What is the SMILES notation for 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane?
The canonical SMILES for 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane is C/C=C\C(COc1ccc(Nc2ncnc3ccc(-n4cc(C=O)c(CCO)c4)cc23)cc1Cl)=N/C.CC.CC.CC.
What is the InChIKey of 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane?
The InChIKey is BABKVLXOPUOGAF-JRYVUFFESA-N. The full InChI is InChI=1S/C27H26ClN5O3.3C2H6/c1-3-4-21(29-2)16-36-26-8-5-20(11-24(26)28)32-27-23-12-22(6-7-25(23)30-17-31-27)33-13-18(9-10-34)19(14-33)15-35;3*1-2/h3-8,11-15,17,34H,9-10,16H2,1-2H3,(H,30,31,32);3*1-2H3/b4-3-,29-21+;;;.
What are the key properties of 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane?
1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane has a molecular weight of 594.20 g/mol, XLogP of 8.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane is sourced from PubChem (CID 143748899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).