N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C28H29ClN6 — CID 121402759

IUPACN-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3nn(Cc4ccccc4)c4c(Cl)cccc34)nc12
InChIInChI=1S/C28H29ClN6/c1-19-10-7-14-22-24(19)31-28(32-27(22)30-16-9-17-34(2)3)25-21-13-8-15-23(29)26(21)35(33-25)18-20-11-5-4-6-12-20/h4-8,10-15H,9,16-18H2,1-3H3,(H,30,31,32)
InChIKeyVTSUELCSYNRGQC-UHFFFAOYSA-N
MW485.04 g/mol
LogP6.02
Rot. Bonds8

About N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402759) has the molecular formula C28H29ClN6 and a molecular weight of 485.04 g/mol. Its IUPAC name is N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402759
Molecular FormulaC28H29ClN6
Molecular Weight485.04 g/mol
Exact Mass484.21
IUPAC NameN-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3nn(Cc4ccccc4)c4c(Cl)cccc34)nc12
InChIInChI=1S/C28H29ClN6/c1-19-10-7-14-22-24(19)31-28(32-27(22)30-16-9-17-34(2)3)25-21-13-8-15-23(29)26(21)35(33-25)18-20-11-5-4-6-12-20/h4-8,10-15H,9,16-18H2,1-3H3,(H,30,31,32)
InChIKeyVTSUELCSYNRGQC-UHFFFAOYSA-N
XLogP6.02
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.04
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402759) is N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cccc2c(NCCCN(C)C)nc(-c3nn(Cc4ccccc4)c4c(Cl)cccc34)nc12.
What is the InChIKey of N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is VTSUELCSYNRGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6/c1-19-10-7-14-22-24(19)31-28(32-27(22)30-16-9-17-34(2)3)25-21-13-8-15-23(29)26(21)35(33-25)18-20-11-5-4-6-12-20/h4-8,10-15H,9,16-18H2,1-3H3,(H,30,31,32).
What are the key properties of N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 485.04 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzyl-7-chloroindazol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).