N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine

C21H13Cl2N5 — CID 175604614

IUPACN-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine
SMILESClc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(Cl)c1
InChIInChI=1S/C21H13Cl2N5/c22-13-4-6-19(17(23)9-13)28-21-15-8-12(3-5-18(15)26-11-27-21)16-10-25-20-14(16)2-1-7-24-20/h1-11H,(H,24,25)(H,26,27,28)
InChIKeyQXYFKTGMVYYJCJ-UHFFFAOYSA-N
MW406.28 g/mol
LogP6.22
Rot. Bonds3

About N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine

N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine (PubChem CID 175604614) has the molecular formula C21H13Cl2N5 and a molecular weight of 406.28 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine
PubChem CID175604614
Molecular FormulaC21H13Cl2N5
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC NameN-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine
SMILESClc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(Cl)c1
InChIInChI=1S/C21H13Cl2N5/c22-13-4-6-19(17(23)9-13)28-21-15-8-12(3-5-18(15)26-11-27-21)16-10-25-20-14(16)2-1-7-24-20/h1-11H,(H,24,25)(H,26,27,28)
InChIKeyQXYFKTGMVYYJCJ-UHFFFAOYSA-N
XLogP6.22
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine?
The IUPAC name of N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine (CID 175604614) is N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine.
What is the SMILES notation for N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine?
The canonical SMILES for N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine is Clc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(Cl)c1.
What is the InChIKey of N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine?
The InChIKey is QXYFKTGMVYYJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5/c22-13-4-6-19(17(23)9-13)28-21-15-8-12(3-5-18(15)26-11-27-21)16-10-25-20-14(16)2-1-7-24-20/h1-11H,(H,24,25)(H,26,27,28).
What are the key properties of N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine?
N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine has a molecular weight of 406.28 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine is sourced from PubChem (CID 175604614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).