3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide

C27H26ClFN6O2 — CID 126530899

IUPAC3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide
SMILESCc1nc2ccc(-c3cnc(N4CCOCC4)nc3)cc2c(NC(C)c2cc(C(N)=O)ccc2F)c1Cl
InChIInChI=1S/C27H26ClFN6O2/c1-15(20-12-18(26(30)36)3-5-22(20)29)34-25-21-11-17(4-6-23(21)33-16(2)24(25)28)19-13-31-27(32-14-19)35-7-9-37-10-8-35/h3-6,11-15H,7-10H2,1-2H3,(H2,30,36)(H,33,34)
InChIKeyUTBUTZFIYXVZAV-UHFFFAOYSA-N
MW521.00 g/mol
LogP4.90
Rot. Bonds6

About 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide

3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide (PubChem CID 126530899) has the molecular formula C27H26ClFN6O2 and a molecular weight of 521.00 g/mol. Its IUPAC name is 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide
PubChem CID126530899
Molecular FormulaC27H26ClFN6O2
Molecular Weight521.00 g/mol
Exact Mass520.18
IUPAC Name3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide
SMILESCc1nc2ccc(-c3cnc(N4CCOCC4)nc3)cc2c(NC(C)c2cc(C(N)=O)ccc2F)c1Cl
InChIInChI=1S/C27H26ClFN6O2/c1-15(20-12-18(26(30)36)3-5-22(20)29)34-25-21-11-17(4-6-23(21)33-16(2)24(25)28)19-13-31-27(32-14-19)35-7-9-37-10-8-35/h3-6,11-15H,7-10H2,1-2H3,(H2,30,36)(H,33,34)
InChIKeyUTBUTZFIYXVZAV-UHFFFAOYSA-N
XLogP4.90
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide?
The IUPAC name of 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide (CID 126530899) is 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide?
The canonical SMILES for 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide is Cc1nc2ccc(-c3cnc(N4CCOCC4)nc3)cc2c(NC(C)c2cc(C(N)=O)ccc2F)c1Cl.
What is the InChIKey of 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide?
The InChIKey is UTBUTZFIYXVZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2/c1-15(20-12-18(26(30)36)3-5-22(20)29)34-25-21-11-17(4-6-23(21)33-16(2)24(25)28)19-13-31-27(32-14-19)35-7-9-37-10-8-35/h3-6,11-15H,7-10H2,1-2H3,(H2,30,36)(H,33,34).
What are the key properties of 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide?
3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide has a molecular weight of 521.00 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-chloro-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-yl]amino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 126530899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).