3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide

C32H32F3N5O2 — CID 58830010

IUPAC3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1
InChIInChI=1S/C32H32F3N5O2/c1-19-3-4-21(16-26(19)20-5-9-28-22(15-20)18-36-31(39-28)38-23-6-7-23)30(41)37-24-8-10-29(27(17-24)32(33,34)35)42-25-11-13-40(2)14-12-25/h3-5,8-10,15-18,23,25H,6-7,11-14H2,1-2H3,(H,37,41)(H,36,38,39)
InChIKeyOGPZESOYDPJTJY-UHFFFAOYSA-N
MW575.64 g/mol
LogP6.92
Rot. Bonds7

About 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide

3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58830010) has the molecular formula C32H32F3N5O2 and a molecular weight of 575.64 g/mol. Its IUPAC name is 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide
PubChem CID58830010
Molecular FormulaC32H32F3N5O2
Molecular Weight575.64 g/mol
Exact Mass575.25
IUPAC Name3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1
InChIInChI=1S/C32H32F3N5O2/c1-19-3-4-21(16-26(19)20-5-9-28-22(15-20)18-36-31(39-28)38-23-6-7-23)30(41)37-24-8-10-29(27(17-24)32(33,34)35)42-25-11-13-40(2)14-12-25/h3-5,8-10,15-18,23,25H,6-7,11-14H2,1-2H3,(H,37,41)(H,36,38,39)
InChIKeyOGPZESOYDPJTJY-UHFFFAOYSA-N
XLogP6.92
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide (CID 58830010) is 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1.
What is the InChIKey of 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OGPZESOYDPJTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O2/c1-19-3-4-21(16-26(19)20-5-9-28-22(15-20)18-36-31(39-28)38-23-6-7-23)30(41)37-24-8-10-29(27(17-24)32(33,34)35)42-25-11-13-40(2)14-12-25/h3-5,8-10,15-18,23,25H,6-7,11-14H2,1-2H3,(H,37,41)(H,36,38,39).
What are the key properties of 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 575.64 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58830010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).