N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine

C30H31FN4O2 — CID 122648767

IUPACN-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine
SMILESCOc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCNCC4)c4c3OC(C)(C)C4)nc12
InChIInChI=1S/C30H31FN4O2/c1-30(2)16-24-21(18-10-12-32-13-11-18)8-9-25(28(24)37-30)34-29-33-17-19-14-20(31)15-23(27(19)35-29)22-6-4-5-7-26(22)36-3/h4-9,14-15,17-18,32H,10-13,16H2,1-3H3,(H,33,34,35)
InChIKeyXCEMDEQVPVXYPV-UHFFFAOYSA-N
MW498.60 g/mol
LogP6.37
Rot. Bonds5

About N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine

N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine (PubChem CID 122648767) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine
PubChem CID122648767
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC NameN-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine
SMILESCOc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCNCC4)c4c3OC(C)(C)C4)nc12
InChIInChI=1S/C30H31FN4O2/c1-30(2)16-24-21(18-10-12-32-13-11-18)8-9-25(28(24)37-30)34-29-33-17-19-14-20(31)15-23(27(19)35-29)22-6-4-5-7-26(22)36-3/h4-9,14-15,17-18,32H,10-13,16H2,1-3H3,(H,33,34,35)
InChIKeyXCEMDEQVPVXYPV-UHFFFAOYSA-N
XLogP6.37
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine?
The IUPAC name of N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine (CID 122648767) is N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine.
What is the SMILES notation for N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine?
The canonical SMILES for N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine is COc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCNCC4)c4c3OC(C)(C)C4)nc12.
What is the InChIKey of N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine?
The InChIKey is XCEMDEQVPVXYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-30(2)16-24-21(18-10-12-32-13-11-18)8-9-25(28(24)37-30)34-29-33-17-19-14-20(31)15-23(27(19)35-29)22-6-4-5-7-26(22)36-3/h4-9,14-15,17-18,32H,10-13,16H2,1-3H3,(H,33,34,35).
What are the key properties of N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine?
N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine has a molecular weight of 498.60 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine is sourced from PubChem (CID 122648767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).