3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile

C27H22ClF2N7O — CID 126531402

IUPAC3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
SMILESCc1nc2cc(F)c(-c3cnc(N4CCNC(=O)C4)nc3)cc2c(NC(C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C27H22ClF2N7O/c1-14(18-7-16(10-31)3-4-21(18)29)36-26-20-8-19(22(30)9-23(20)35-15(2)25(26)28)17-11-33-27(34-12-17)37-6-5-32-24(38)13-37/h3-4,7-9,11-12,14H,5-6,13H2,1-2H3,(H,32,38)(H,35,36)
InChIKeyJCKRBJOSVSVYSD-UHFFFAOYSA-N
MW533.97 g/mol
LogP4.91
Rot. Bonds5

About 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile

3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile (PubChem CID 126531402) has the molecular formula C27H22ClF2N7O and a molecular weight of 533.97 g/mol. Its IUPAC name is 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
PubChem CID126531402
Molecular FormulaC27H22ClF2N7O
Molecular Weight533.97 g/mol
Exact Mass533.15
IUPAC Name3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
SMILESCc1nc2cc(F)c(-c3cnc(N4CCNC(=O)C4)nc3)cc2c(NC(C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C27H22ClF2N7O/c1-14(18-7-16(10-31)3-4-21(18)29)36-26-20-8-19(22(30)9-23(20)35-15(2)25(26)28)17-11-33-27(34-12-17)37-6-5-32-24(38)13-37/h3-4,7-9,11-12,14H,5-6,13H2,1-2H3,(H,32,38)(H,35,36)
InChIKeyJCKRBJOSVSVYSD-UHFFFAOYSA-N
XLogP4.91
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.97
LogP ≤ 54.91
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-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile (CID 126531402) is 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile is Cc1nc2cc(F)c(-c3cnc(N4CCNC(=O)C4)nc3)cc2c(NC(C)c2cc(C#N)ccc2F)c1Cl.
What is the InChIKey of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The InChIKey is JCKRBJOSVSVYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N7O/c1-14(18-7-16(10-31)3-4-21(18)29)36-26-20-8-19(22(30)9-23(20)35-15(2)25(26)28)17-11-33-27(34-12-17)37-6-5-32-24(38)13-37/h3-4,7-9,11-12,14H,5-6,13H2,1-2H3,(H,32,38)(H,35,36).
What are the key properties of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile has a molecular weight of 533.97 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 126531402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).