N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine

C30H30N8 — CID 44532064

IUPACN-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine
SMILESCN(C)CCCn1cncc1-c1ccc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1
InChIInChI=1S/C30H30N8/c1-36(2)13-6-14-37-21-31-18-29(37)23-9-11-27-26(16-23)30(33-20-32-27)35-25-10-12-28-24(15-25)17-34-38(28)19-22-7-4-3-5-8-22/h3-5,7-12,15-18,20-21H,6,13-14,19H2,1-2H3,(H,32,33,35)
InChIKeyINWBAPZNPFLHAT-UHFFFAOYSA-N
MW502.63 g/mol
LogP5.59
Rot. Bonds9

About N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine

N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine (PubChem CID 44532064) has the molecular formula C30H30N8 and a molecular weight of 502.63 g/mol. Its IUPAC name is N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine
PubChem CID44532064
Molecular FormulaC30H30N8
Molecular Weight502.63 g/mol
Exact Mass502.26
IUPAC NameN-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine
SMILESCN(C)CCCn1cncc1-c1ccc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1
InChIInChI=1S/C30H30N8/c1-36(2)13-6-14-37-21-31-18-29(37)23-9-11-27-26(16-23)30(33-20-32-27)35-25-10-12-28-24(15-25)17-34-38(28)19-22-7-4-3-5-8-22/h3-5,7-12,15-18,20-21H,6,13-14,19H2,1-2H3,(H,32,33,35)
InChIKeyINWBAPZNPFLHAT-UHFFFAOYSA-N
XLogP5.59
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine?
The IUPAC name of N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine (CID 44532064) is N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine?
The canonical SMILES for N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine is CN(C)CCCn1cncc1-c1ccc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1.
What is the InChIKey of N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine?
The InChIKey is INWBAPZNPFLHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8/c1-36(2)13-6-14-37-21-31-18-29(37)23-9-11-27-26(16-23)30(33-20-32-27)35-25-10-12-28-24(15-25)17-34-38(28)19-22-7-4-3-5-8-22/h3-5,7-12,15-18,20-21H,6,13-14,19H2,1-2H3,(H,32,33,35).
What are the key properties of N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine?
N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine has a molecular weight of 502.63 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindazol-5-yl)-6-[3-[3-(dimethylamino)propyl]imidazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 44532064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).