N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C27H25ClF3N5 — CID 11691999

IUPACN-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3Cl)nc(CN3CCCC3)nc2c1
InChIInChI=1S/C27H25ClF3N5/c28-22-8-2-1-6-18(22)11-13-33-26-20-10-9-19(25-21(27(29,30)31)7-5-12-32-25)16-23(20)34-24(35-26)17-36-14-3-4-15-36/h1-2,5-10,12,16H,3-4,11,13-15,17H2,(H,33,34,35)
InChIKeyWBOJYUMHMIRWNL-UHFFFAOYSA-N
MW511.98 g/mol
LogP6.61
Rot. Bonds7

About N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 11691999) has the molecular formula C27H25ClF3N5 and a molecular weight of 511.98 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID11691999
Molecular FormulaC27H25ClF3N5
Molecular Weight511.98 g/mol
Exact Mass511.18
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3Cl)nc(CN3CCCC3)nc2c1
InChIInChI=1S/C27H25ClF3N5/c28-22-8-2-1-6-18(22)11-13-33-26-20-10-9-19(25-21(27(29,30)31)7-5-12-32-25)16-23(20)34-24(35-26)17-36-14-3-4-15-36/h1-2,5-10,12,16H,3-4,11,13-15,17H2,(H,33,34,35)
InChIKeyWBOJYUMHMIRWNL-UHFFFAOYSA-N
XLogP6.61
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 11691999) is N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3Cl)nc(CN3CCCC3)nc2c1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is WBOJYUMHMIRWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5/c28-22-8-2-1-6-18(22)11-13-33-26-20-10-9-19(25-21(27(29,30)31)7-5-12-32-25)16-23(20)34-24(35-26)17-36-14-3-4-15-36/h1-2,5-10,12,16H,3-4,11,13-15,17H2,(H,33,34,35).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 511.98 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 11691999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).