N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine

C26H20ClFN6 — CID 71274196

IUPACN-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESCN(C)c1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIInChI=1S/C26H20ClFN6/c1-34(2)24-10-6-17(15-30-24)16-5-9-23-20(12-16)26(31-19-7-8-22(28)21(27)13-19)33-25(32-23)18-4-3-11-29-14-18/h3-15H,1-2H3,(H,31,32,33)
InChIKeyXJTRBCBPOQSWBE-UHFFFAOYSA-N
MW470.94 g/mol
LogP6.36
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71274196) has the molecular formula C26H20ClFN6 and a molecular weight of 470.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71274196
Molecular FormulaC26H20ClFN6
Molecular Weight470.94 g/mol
Exact Mass470.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESCN(C)c1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIInChI=1S/C26H20ClFN6/c1-34(2)24-10-6-17(15-30-24)16-5-9-23-20(12-16)26(31-19-7-8-22(28)21(27)13-19)33-25(32-23)18-4-3-11-29-14-18/h3-15H,1-2H3,(H,31,32,33)
InChIKeyXJTRBCBPOQSWBE-UHFFFAOYSA-N
XLogP6.36
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine (CID 71274196) is N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine is CN(C)c1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is XJTRBCBPOQSWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6/c1-34(2)24-10-6-17(15-30-24)16-5-9-23-20(12-16)26(31-19-7-8-22(28)21(27)13-19)33-25(32-23)18-4-3-11-29-14-18/h3-15H,1-2H3,(H,31,32,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 470.94 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71274196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).