N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine

C27H37ClN6O2 — CID 44562236

IUPACN-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCCN(CC)CCN1CCCN(c2nc(Nc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C27H37ClN6O2/c1-5-32(6-2)14-15-33-12-7-13-34(17-16-33)27-30-23-19-25(36-4)24(35-3)18-22(23)26(31-27)29-21-10-8-20(28)9-11-21/h8-11,18-19H,5-7,12-17H2,1-4H3,(H,29,30,31)
InChIKeyABSJDAAPHZEZFF-UHFFFAOYSA-N
MW513.09 g/mol
LogP4.90
Rot. Bonds10

About N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine

N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 44562236) has the molecular formula C27H37ClN6O2 and a molecular weight of 513.09 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID44562236
Molecular FormulaC27H37ClN6O2
Molecular Weight513.09 g/mol
Exact Mass512.27
IUPAC NameN-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCCN(CC)CCN1CCCN(c2nc(Nc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C27H37ClN6O2/c1-5-32(6-2)14-15-33-12-7-13-34(17-16-33)27-30-23-19-25(36-4)24(35-3)18-22(23)26(31-27)29-21-10-8-20(28)9-11-21/h8-11,18-19H,5-7,12-17H2,1-4H3,(H,29,30,31)
InChIKeyABSJDAAPHZEZFF-UHFFFAOYSA-N
XLogP4.90
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.09
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine (CID 44562236) is N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine is CCN(CC)CCN1CCCN(c2nc(Nc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3n2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is ABSJDAAPHZEZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O2/c1-5-32(6-2)14-15-33-12-7-13-34(17-16-33)27-30-23-19-25(36-4)24(35-3)18-22(23)26(31-27)29-21-10-8-20(28)9-11-21/h8-11,18-19H,5-7,12-17H2,1-4H3,(H,29,30,31).
What are the key properties of N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine?
N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 513.09 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 44562236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).