7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine

C24H21Cl2N7O2 — CID 22030941

IUPAC7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cc1OCCN(C)c1cc(Cl)nnc1Cl
InChIInChI=1S/C24H21Cl2N7O2/c1-33(19-12-22(25)31-32-23(19)26)7-8-35-21-11-18-16(10-20(21)34-2)24(29-13-28-18)30-15-3-4-17-14(9-15)5-6-27-17/h3-6,9-13,27H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyPWXFSNBGYGNFAD-UHFFFAOYSA-N
MW510.39 g/mol
LogP5.48
Rot. Bonds8

About 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine

7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine (PubChem CID 22030941) has the molecular formula C24H21Cl2N7O2 and a molecular weight of 510.39 g/mol. Its IUPAC name is 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine
PubChem CID22030941
Molecular FormulaC24H21Cl2N7O2
Molecular Weight510.39 g/mol
Exact Mass509.11
IUPAC Name7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cc1OCCN(C)c1cc(Cl)nnc1Cl
InChIInChI=1S/C24H21Cl2N7O2/c1-33(19-12-22(25)31-32-23(19)26)7-8-35-21-11-18-16(10-20(21)34-2)24(29-13-28-18)30-15-3-4-17-14(9-15)5-6-27-17/h3-6,9-13,27H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyPWXFSNBGYGNFAD-UHFFFAOYSA-N
XLogP5.48
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine?
The IUPAC name of 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine (CID 22030941) is 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine.
What is the SMILES notation for 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine?
The canonical SMILES for 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cc1OCCN(C)c1cc(Cl)nnc1Cl.
What is the InChIKey of 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine?
The InChIKey is PWXFSNBGYGNFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N7O2/c1-33(19-12-22(25)31-32-23(19)26)7-8-35-21-11-18-16(10-20(21)34-2)24(29-13-28-18)30-15-3-4-17-14(9-15)5-6-27-17/h3-6,9-13,27H,7-8H2,1-2H3,(H,28,29,30).
What are the key properties of 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine?
7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine has a molecular weight of 510.39 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3,6-dichloropyridazin-4-yl)-methylamino]ethoxy]-N-(1H-indol-5-yl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 22030941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).