3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine

C31H34F2N4 — CID 134527116

IUPAC3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine
SMILESC=C(N)CC1c2cccc(C)c2N=C(C2CCN(c3cc(F)ccc3F)CC2)N1c1cc(C)ccc1C
InChIInChI=1S/C31H34F2N4/c1-19-8-9-20(2)27(16-19)37-28(17-22(4)34)25-7-5-6-21(3)30(25)35-31(37)23-12-14-36(15-13-23)29-18-24(32)10-11-26(29)33/h5-11,16,18,23,28H,4,12-15,17,34H2,1-3H3
InChIKeyAANFVFWAQGHTIR-UHFFFAOYSA-N
MW500.64 g/mol
LogP7.26
Rot. Bonds5

About 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine

3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine (PubChem CID 134527116) has the molecular formula C31H34F2N4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine.

Molecular Properties

Compound Name3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine
PubChem CID134527116
Molecular FormulaC31H34F2N4
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine
SMILESC=C(N)CC1c2cccc(C)c2N=C(C2CCN(c3cc(F)ccc3F)CC2)N1c1cc(C)ccc1C
InChIInChI=1S/C31H34F2N4/c1-19-8-9-20(2)27(16-19)37-28(17-22(4)34)25-7-5-6-21(3)30(25)35-31(37)23-12-14-36(15-13-23)29-18-24(32)10-11-26(29)33/h5-11,16,18,23,28H,4,12-15,17,34H2,1-3H3
InChIKeyAANFVFWAQGHTIR-UHFFFAOYSA-N
XLogP7.26
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine?
The IUPAC name of 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine (CID 134527116) is 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine.
What is the SMILES notation for 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine?
The canonical SMILES for 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine is C=C(N)CC1c2cccc(C)c2N=C(C2CCN(c3cc(F)ccc3F)CC2)N1c1cc(C)ccc1C.
What is the InChIKey of 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine?
The InChIKey is AANFVFWAQGHTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4/c1-19-8-9-20(2)27(16-19)37-28(17-22(4)34)25-7-5-6-21(3)30(25)35-31(37)23-12-14-36(15-13-23)29-18-24(32)10-11-26(29)33/h5-11,16,18,23,28H,4,12-15,17,34H2,1-3H3.
What are the key properties of 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine?
3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine has a molecular weight of 500.64 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,5-difluorophenyl)piperidin-4-yl]-3-(2,5-dimethylphenyl)-8-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine is sourced from PubChem (CID 134527116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).