2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C29H30F3N5 — CID 11547916

IUPAC2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3)nc(CN3CCCCCC3)nc2c1
InChIInChI=1S/C29H30F3N5/c30-29(31,32)24-11-8-15-33-27(24)22-12-13-23-25(19-22)35-26(20-37-17-6-1-2-7-18-37)36-28(23)34-16-14-21-9-4-3-5-10-21/h3-5,8-13,15,19H,1-2,6-7,14,16-18,20H2,(H,34,35,36)
InChIKeyUUICRGLCVNHEKV-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.74
Rot. Bonds7

About 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 11547916) has the molecular formula C29H30F3N5 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID11547916
Molecular FormulaC29H30F3N5
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3)nc(CN3CCCCCC3)nc2c1
InChIInChI=1S/C29H30F3N5/c30-29(31,32)24-11-8-15-33-27(24)22-12-13-23-25(19-22)35-26(20-37-17-6-1-2-7-18-37)36-28(23)34-16-14-21-9-4-3-5-10-21/h3-5,8-13,15,19H,1-2,6-7,14,16-18,20H2,(H,34,35,36)
InChIKeyUUICRGLCVNHEKV-UHFFFAOYSA-N
XLogP6.74
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 11547916) is 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3)nc(CN3CCCCCC3)nc2c1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is UUICRGLCVNHEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5/c30-29(31,32)24-11-8-15-33-27(24)22-12-13-23-25(19-22)35-26(20-37-17-6-1-2-7-18-37)36-28(23)34-16-14-21-9-4-3-5-10-21/h3-5,8-13,15,19H,1-2,6-7,14,16-18,20H2,(H,34,35,36).
What are the key properties of 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 505.59 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 11547916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).