4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one

C25H23ClFN7O — CID 126532382

IUPAC4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one
SMILESCc1ccc(F)c(C(C)Nc2c(Cl)cnc3ccc(-c4cnc(N5CCNC(=O)C5)nc4)cc23)n1
InChIInChI=1S/C25H23ClFN7O/c1-14-3-5-20(27)23(32-14)15(2)33-24-18-9-16(4-6-21(18)29-12-19(24)26)17-10-30-25(31-11-17)34-8-7-28-22(35)13-34/h3-6,9-12,15H,7-8,13H2,1-2H3,(H,28,35)(H,29,33)
InChIKeyFNEJXOUUZPBTMG-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.30
Rot. Bonds5

About 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one

4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one (PubChem CID 126532382) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one
PubChem CID126532382
Molecular FormulaC25H23ClFN7O
Molecular Weight491.96 g/mol
Exact Mass491.16
IUPAC Name4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one
SMILESCc1ccc(F)c(C(C)Nc2c(Cl)cnc3ccc(-c4cnc(N5CCNC(=O)C5)nc4)cc23)n1
InChIInChI=1S/C25H23ClFN7O/c1-14-3-5-20(27)23(32-14)15(2)33-24-18-9-16(4-6-21(18)29-12-19(24)26)17-10-30-25(31-11-17)34-8-7-28-22(35)13-34/h3-6,9-12,15H,7-8,13H2,1-2H3,(H,28,35)(H,29,33)
InChIKeyFNEJXOUUZPBTMG-UHFFFAOYSA-N
XLogP4.30
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one (CID 126532382) is 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one is Cc1ccc(F)c(C(C)Nc2c(Cl)cnc3ccc(-c4cnc(N5CCNC(=O)C5)nc4)cc23)n1.
What is the InChIKey of 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one?
The InChIKey is FNEJXOUUZPBTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c1-14-3-5-20(27)23(32-14)15(2)33-24-18-9-16(4-6-21(18)29-12-19(24)26)17-10-30-25(31-11-17)34-8-7-28-22(35)13-34/h3-6,9-12,15H,7-8,13H2,1-2H3,(H,28,35)(H,29,33).
What are the key properties of 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one?
4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one has a molecular weight of 491.96 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-chloro-4-[1-(3-fluoro-6-methyl-2-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 126532382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).