4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid

C22H27N5O5 — CID 58608335

IUPAC4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid
SMILESCOc1cc2c(Nc3cc(C(=O)O)n(C)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C22H27N5O5/c1-26-13-15(10-18(26)22(28)29)25-21-16-11-19(30-2)20(12-17(16)23-14-24-21)32-7-3-4-27-5-8-31-9-6-27/h10-14H,3-9H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyVDMNKDSCENUGFS-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.52
Rot. Bonds9

About 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid

4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid (PubChem CID 58608335) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid
PubChem CID58608335
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid
SMILESCOc1cc2c(Nc3cc(C(=O)O)n(C)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C22H27N5O5/c1-26-13-15(10-18(26)22(28)29)25-21-16-11-19(30-2)20(12-17(16)23-14-24-21)32-7-3-4-27-5-8-31-9-6-27/h10-14H,3-9H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyVDMNKDSCENUGFS-UHFFFAOYSA-N
XLogP2.52
TPSA110.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
ethane;methane;2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 142104621
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 141309114
7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-pyridin-3-ylquinazolin-4-amine
CID 151014604
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide
CID 44591701
N-(1H-indol-6-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 22030892
3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
CID 66550689
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid (CID 58608335) is 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid is COc1cc2c(Nc3cc(C(=O)O)n(C)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is VDMNKDSCENUGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-26-13-15(10-18(26)22(28)29)25-21-16-11-19(30-2)20(12-17(16)23-14-24-21)32-7-3-4-27-5-8-31-9-6-27/h10-14H,3-9H2,1-2H3,(H,28,29)(H,23,24,25).
What are the key properties of 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid?
4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 58608335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).