4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

C37H39ClN6 — CID 121402727

IUPAC4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(-c3ccncc3)cccc12
InChIInChI=1S/C37H39ClN6/c1-4-43(5-2)23-11-12-26(3)40-36-31-17-9-15-29(28-19-21-39-22-20-28)34(31)41-37(42-36)32-25-44(24-27-13-7-6-8-14-27)35-30(32)16-10-18-33(35)38/h6-10,13-22,25-26H,4-5,11-12,23-24H2,1-3H3,(H,40,41,42)
InChIKeyMEPYHUCPYZFAPH-UHFFFAOYSA-N
MW603.21 g/mol
LogP8.94
Rot. Bonds12

About 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 121402727) has the molecular formula C37H39ClN6 and a molecular weight of 603.21 g/mol. Its IUPAC name is 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID121402727
Molecular FormulaC37H39ClN6
Molecular Weight603.21 g/mol
Exact Mass602.29
IUPAC Name4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(-c3ccncc3)cccc12
InChIInChI=1S/C37H39ClN6/c1-4-43(5-2)23-11-12-26(3)40-36-31-17-9-15-29(28-19-21-39-22-20-28)34(31)41-37(42-36)32-25-44(24-27-13-7-6-8-14-27)35-30(32)16-10-18-33(35)38/h6-10,13-22,25-26H,4-5,11-12,23-24H2,1-3H3,(H,40,41,42)
InChIKeyMEPYHUCPYZFAPH-UHFFFAOYSA-N
XLogP8.94
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.21
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 121402492
4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 121402587
N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 145099381
4-N-(8-bromo-2-naphthalen-2-ylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 121402541
4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 121402742
N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121402817
1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid
CID 131880768
1-N,1-N-dimethyl-3-N-(2-pyridin-4-ylquinazolin-4-yl)butane-1,3-diamine
CID 133276695
4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 17386273
N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine
CID 23796400
4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 15946061
(4R)-1-N,1-N-diethyl-4-N-naphthalen-1-ylpentane-1,4-diamine
CID 129412307

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 121402727) is 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(-c3ccncc3)cccc12.
What is the InChIKey of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is MEPYHUCPYZFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN6/c1-4-43(5-2)23-11-12-26(3)40-36-31-17-9-15-29(28-19-21-39-22-20-28)34(31)41-37(42-36)32-25-44(24-27-13-7-6-8-14-27)35-30(32)16-10-18-33(35)38/h6-10,13-22,25-26H,4-5,11-12,23-24H2,1-3H3,(H,40,41,42).
What are the key properties of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 603.21 g/mol, XLogP of 8.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 121402727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).