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

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

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Related Compounds

6-Arylpyrido[2,3-d]pyrimidine deriv. 64
CID 5328166
2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
CID 126531356
N-[4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methyl-1-piperazinyl)-2-pentynamide
CID 11518389
1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351031
9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351032
N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 68486699
1,6-Naphthyridine 33
CID 5330143
1-methyl-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
CID 71583159
4-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]-2,3-dihydro-1H-pyridin-6-one
CID 71583377
N-[(1R)-1-[4-[(8-methyl-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583604
N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24737670
N-[(1S)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24891701

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).