6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine

C26H16F2N4O2 — CID 53303619

IUPAC6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1F
InChIInChI=1S/C26H16F2N4O2/c27-20-6-5-18(12-21(20)28)30-26-19-10-15(16-4-8-23-24(11-16)34-14-33-23)3-7-22(19)31-25(32-26)17-2-1-9-29-13-17/h1-13H,14H2,(H,30,31,32)
InChIKeyOXIDFAGKGPKXDY-UHFFFAOYSA-N
MW454.44 g/mol
LogP6.11
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 53303619) has the molecular formula C26H16F2N4O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID53303619
Molecular FormulaC26H16F2N4O2
Molecular Weight454.44 g/mol
Exact Mass454.12
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1F
InChIInChI=1S/C26H16F2N4O2/c27-20-6-5-18(12-21(20)28)30-26-19-10-15(16-4-8-23-24(11-16)34-14-33-23)3-7-22(19)31-25(32-26)17-2-1-9-29-13-17/h1-13H,14H2,(H,30,31,32)
InChIKeyOXIDFAGKGPKXDY-UHFFFAOYSA-N
XLogP6.11
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine (CID 53303619) is 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine is Fc1ccc(Nc2nc(-c3cccnc3)nc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1F.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is OXIDFAGKGPKXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N4O2/c27-20-6-5-18(12-21(20)28)30-26-19-10-15(16-4-8-23-24(11-16)34-14-33-23)3-7-22(19)31-25(32-26)17-2-1-9-29-13-17/h1-13H,14H2,(H,30,31,32).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 454.44 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 53303619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).