4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one

C24H22ClFN8O — CID 135286572

IUPAC4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(N)ccc1F
InChIInChI=1S/C24H22ClFN8O/c1-13(22-18(26)3-5-20(27)33-22)32-23-16-8-14(2-4-19(16)29-11-17(23)25)15-9-30-24(31-10-15)34-7-6-28-21(35)12-34/h2-5,8-11,13H,6-7,12H2,1H3,(H2,27,33)(H,28,35)(H,29,32)
InChIKeyPMGZCHLMNOYOLV-UHFFFAOYSA-N
MW492.95 g/mol
LogP3.57
Rot. Bonds5

About 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one

4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one (PubChem CID 135286572) has the molecular formula C24H22ClFN8O and a molecular weight of 492.95 g/mol. Its IUPAC name is 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one
PubChem CID135286572
Molecular FormulaC24H22ClFN8O
Molecular Weight492.95 g/mol
Exact Mass492.16
IUPAC Name4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(N)ccc1F
InChIInChI=1S/C24H22ClFN8O/c1-13(22-18(26)3-5-20(27)33-22)32-23-16-8-14(2-4-19(16)29-11-17(23)25)15-9-30-24(31-10-15)34-7-6-28-21(35)12-34/h2-5,8-11,13H,6-7,12H2,1H3,(H2,27,33)(H,28,35)(H,29,32)
InChIKeyPMGZCHLMNOYOLV-UHFFFAOYSA-N
XLogP3.57
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one (CID 135286572) is 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one is CC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(N)ccc1F.
What is the InChIKey of 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one?
The InChIKey is PMGZCHLMNOYOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN8O/c1-13(22-18(26)3-5-20(27)33-22)32-23-16-8-14(2-4-19(16)29-11-17(23)25)15-9-30-24(31-10-15)34-7-6-28-21(35)12-34/h2-5,8-11,13H,6-7,12H2,1H3,(H2,27,33)(H,28,35)(H,29,32).
What are the key properties of 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one?
4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one has a molecular weight of 492.95 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[1-(6-amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 135286572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).