3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide

C28H38N8O3 — CID 154057718

IUPAC3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide
SMILES[H]/N=C(\N)CC/N=C(/Nc1c(C)cccc1C)Nc1ncnc2cc(OCCCN3CCOCC3)c(OC)cc12
InChIInChI=1S/C28H38N8O3/c1-19-6-4-7-20(2)26(19)34-28(31-9-8-25(29)30)35-27-21-16-23(37-3)24(17-22(21)32-18-33-27)39-13-5-10-36-11-14-38-15-12-36/h4,6-7,16-18H,5,8-15H2,1-3H3,(H3,29,30)(H2,31,32,33,34,35)
InChIKeyNTOWSDRVXVFRDG-UHFFFAOYSA-N
MW534.67 g/mol
LogP3.56
Rot. Bonds11

About 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide

3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide (PubChem CID 154057718) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide.

Molecular Properties

Compound Name3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide
PubChem CID154057718
Molecular FormulaC28H38N8O3
Molecular Weight534.67 g/mol
Exact Mass534.31
IUPAC Name3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide
SMILES[H]/N=C(\N)CC/N=C(/Nc1c(C)cccc1C)Nc1ncnc2cc(OCCCN3CCOCC3)c(OC)cc12
InChIInChI=1S/C28H38N8O3/c1-19-6-4-7-20(2)26(19)34-28(31-9-8-25(29)30)35-27-21-16-23(37-3)24(17-22(21)32-18-33-27)39-13-5-10-36-11-14-38-15-12-36/h4,6-7,16-18H,5,8-15H2,1-3H3,(H3,29,30)(H2,31,32,33,34,35)
InChIKeyNTOWSDRVXVFRDG-UHFFFAOYSA-N
XLogP3.56
TPSA143.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine
CID 22243905
1-(6,7-dimethoxyquinazolin-4-yl)-2-[3-(dimethylamino)propyl]-3-(2,6-dimethylphenyl)guanidine
CID 22243920
2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
CID 22243855
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea
CID 22243890
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513
6-methoxy-N-(5-methyl-2-pyridinyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 142051918
7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-pyridin-3-ylquinazolin-4-amine
CID 151014604
N-(2,3-dimethyl-1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 68741831
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
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 141309114

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide?
The IUPAC name of 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide (CID 154057718) is 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide.
What is the SMILES notation for 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide?
The canonical SMILES for 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide is [H]/N=C(\N)CC/N=C(/Nc1c(C)cccc1C)Nc1ncnc2cc(OCCCN3CCOCC3)c(OC)cc12.
What is the InChIKey of 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide?
The InChIKey is NTOWSDRVXVFRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-19-6-4-7-20(2)26(19)34-28(31-9-8-25(29)30)35-27-21-16-23(37-3)24(17-22(21)32-18-33-27)39-13-5-10-36-11-14-38-15-12-36/h4,6-7,16-18H,5,8-15H2,1-3H3,(H3,29,30)(H2,31,32,33,34,35).
What are the key properties of 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide?
3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide has a molecular weight of 534.67 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide is sourced from PubChem (CID 154057718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).