N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C31H31ClFN7O3 — CID 175560538

IUPACN-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(-c4cn(Cc5ccc(F)c(Cl)c5)nn4)c3)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H31ClFN7O3/c1-41-29-17-27-24(16-30(29)43-11-3-8-39-9-12-42-13-10-39)31(35-20-34-27)36-23-5-2-4-22(15-23)28-19-40(38-37-28)18-21-6-7-26(33)25(32)14-21/h2,4-7,14-17,19-20H,3,8-13,18H2,1H3,(H,34,35,36)
InChIKeyJRGREVDPBYRGEG-UHFFFAOYSA-N
MW604.09 g/mol
LogP5.58
Rot. Bonds11

About N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 175560538) has the molecular formula C31H31ClFN7O3 and a molecular weight of 604.09 g/mol. Its IUPAC name is N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID175560538
Molecular FormulaC31H31ClFN7O3
Molecular Weight604.09 g/mol
Exact Mass603.22
IUPAC NameN-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(-c4cn(Cc5ccc(F)c(Cl)c5)nn4)c3)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H31ClFN7O3/c1-41-29-17-27-24(16-30(29)43-11-3-8-39-9-12-42-13-10-39)31(35-20-34-27)36-23-5-2-4-22(15-23)28-19-40(38-37-28)18-21-6-7-26(33)25(32)14-21/h2,4-7,14-17,19-20H,3,8-13,18H2,1H3,(H,34,35,36)
InChIKeyJRGREVDPBYRGEG-UHFFFAOYSA-N
XLogP5.58
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.09
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 175560538) is N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1cc2ncnc(Nc3cccc(-c4cn(Cc5ccc(F)c(Cl)c5)nn4)c3)c2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is JRGREVDPBYRGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O3/c1-41-29-17-27-24(16-30(29)43-11-3-8-39-9-12-42-13-10-39)31(35-20-34-27)36-23-5-2-4-22(15-23)28-19-40(38-37-28)18-21-6-7-26(33)25(32)14-21/h2,4-7,14-17,19-20H,3,8-13,18H2,1H3,(H,34,35,36).
What are the key properties of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 604.09 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 175560538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).