6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine

C28H27Cl2FN4O — CID 68782149

IUPAC6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(-c4ccccc4F)c4cc(Cl)ccc4n3)CC2)ccc1Cl
InChIInChI=1S/C28H27Cl2FN4O/c1-2-36-26-15-18(7-9-23(26)30)17-35-13-11-20(12-14-35)32-28-33-25-10-8-19(29)16-22(25)27(34-28)21-5-3-4-6-24(21)31/h3-10,15-16,20H,2,11-14,17H2,1H3,(H,32,33,34)
InChIKeyLLZMIPHXRXFWTE-UHFFFAOYSA-N
MW525.46 g/mol
LogP7.22
Rot. Bonds7

About 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine

6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine (PubChem CID 68782149) has the molecular formula C28H27Cl2FN4O and a molecular weight of 525.46 g/mol. Its IUPAC name is 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine
PubChem CID68782149
Molecular FormulaC28H27Cl2FN4O
Molecular Weight525.46 g/mol
Exact Mass524.15
IUPAC Name6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(-c4ccccc4F)c4cc(Cl)ccc4n3)CC2)ccc1Cl
InChIInChI=1S/C28H27Cl2FN4O/c1-2-36-26-15-18(7-9-23(26)30)17-35-13-11-20(12-14-35)32-28-33-25-10-8-19(29)16-22(25)27(34-28)21-5-3-4-6-24(21)31/h3-10,15-16,20H,2,11-14,17H2,1H3,(H,32,33,34)
InChIKeyLLZMIPHXRXFWTE-UHFFFAOYSA-N
XLogP7.22
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine?
The IUPAC name of 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine (CID 68782149) is 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine.
What is the SMILES notation for 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine?
The canonical SMILES for 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine is CCOc1cc(CN2CCC(Nc3nc(-c4ccccc4F)c4cc(Cl)ccc4n3)CC2)ccc1Cl.
What is the InChIKey of 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine?
The InChIKey is LLZMIPHXRXFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN4O/c1-2-36-26-15-18(7-9-23(26)30)17-35-13-11-20(12-14-35)32-28-33-25-10-8-19(29)16-22(25)27(34-28)21-5-3-4-6-24(21)31/h3-10,15-16,20H,2,11-14,17H2,1H3,(H,32,33,34).
What are the key properties of 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine?
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine has a molecular weight of 525.46 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine is sourced from PubChem (CID 68782149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).