1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine

C28H38ClN7O2 — CID 22243905

IUPAC1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine
SMILESCNCCC/N=C(/Nc1c(C)cccc1Cl)Nc1ncnc2cc(OCCCN3CCCC3)c(OC)cc12
InChIInChI=1S/C28H38ClN7O2/c1-20-9-6-10-22(29)26(20)34-28(31-12-7-11-30-2)35-27-21-17-24(37-3)25(18-23(21)32-19-33-27)38-16-8-15-36-13-4-5-14-36/h6,9-10,17-19,30H,4-5,7-8,11-16H2,1-3H3,(H2,31,32,33,34,35)
InChIKeyOCIZWOALQPSHLW-UHFFFAOYSA-N
MW540.11 g/mol
LogP4.95
Rot. Bonds12

About 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine

1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine (PubChem CID 22243905) has the molecular formula C28H38ClN7O2 and a molecular weight of 540.11 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine
PubChem CID22243905
Molecular FormulaC28H38ClN7O2
Molecular Weight540.11 g/mol
Exact Mass539.28
IUPAC Name1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine
SMILESCNCCC/N=C(/Nc1c(C)cccc1Cl)Nc1ncnc2cc(OCCCN3CCCC3)c(OC)cc12
InChIInChI=1S/C28H38ClN7O2/c1-20-9-6-10-22(29)26(20)34-28(31-12-7-11-30-2)35-27-21-17-24(37-3)25(18-23(21)32-19-33-27)38-16-8-15-36-13-4-5-14-36/h6,9-10,17-19,30H,4-5,7-8,11-16H2,1-3H3,(H2,31,32,33,34,35)
InChIKeyOCIZWOALQPSHLW-UHFFFAOYSA-N
XLogP4.95
TPSA95.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.11
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide
CID 154057718
1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea
CID 22243890
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
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738
N-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-2-methylbenzenesulfonamide
CID 10276098
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225610
1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea
CID 22649224

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine (CID 22243905) is 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine is CNCCC/N=C(/Nc1c(C)cccc1Cl)Nc1ncnc2cc(OCCCN3CCCC3)c(OC)cc12.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine?
The InChIKey is OCIZWOALQPSHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O2/c1-20-9-6-10-22(29)26(20)34-28(31-12-7-11-30-2)35-27-21-17-24(37-3)25(18-23(21)32-19-33-27)38-16-8-15-36-13-4-5-14-36/h6,9-10,17-19,30H,4-5,7-8,11-16H2,1-3H3,(H2,31,32,33,34,35).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine?
1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine has a molecular weight of 540.11 g/mol, XLogP of 4.95, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine is sourced from PubChem (CID 22243905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).