2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone

C24H27FN8O2 — CID 66762369

IUPAC2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone
SMILESO=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(NCCO)c3)n2)c1)N1CCNCC1
InChIInChI=1S/C24H27FN8O2/c25-21-15-29-24(32-23(21)30-19-5-1-3-17(13-19)27-9-12-34)31-20-6-2-4-18(14-20)28-16-22(35)33-10-7-26-8-11-33/h1-6,13-16,26-27,34H,7-12H2,(H2,29,30,31,32)/b28-16+
InChIKeySDPOVYHXTRBCAD-LQKURTRISA-N
MW478.53 g/mol
LogP2.64
Rot. Bonds9

About 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone

2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone (PubChem CID 66762369) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone
PubChem CID66762369
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone
SMILESO=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(NCCO)c3)n2)c1)N1CCNCC1
InChIInChI=1S/C24H27FN8O2/c25-21-15-29-24(32-23(21)30-19-5-1-3-17(13-19)27-9-12-34)31-20-6-2-4-18(14-20)28-16-22(35)33-10-7-26-8-11-33/h1-6,13-16,26-27,34H,7-12H2,(H2,29,30,31,32)/b28-16+
InChIKeySDPOVYHXTRBCAD-LQKURTRISA-N
XLogP2.64
TPSA126.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone with MolForge

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Related Compounds

2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide
CID 22060541
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine
CID 67400906
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 15603966
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
CID 22060652
2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid
CID 91564426
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
CID 22061087
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-2-ylethylidene)acetamide
CID 175245121
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone?
The IUPAC name of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone (CID 66762369) is 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone is O=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(NCCO)c3)n2)c1)N1CCNCC1.
What is the InChIKey of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone?
The InChIKey is SDPOVYHXTRBCAD-LQKURTRISA-N. The full InChI is InChI=1S/C24H27FN8O2/c25-21-15-29-24(32-23(21)30-19-5-1-3-17(13-19)27-9-12-34)31-20-6-2-4-18(14-20)28-16-22(35)33-10-7-26-8-11-33/h1-6,13-16,26-27,34H,7-12H2,(H2,29,30,31,32)/b28-16+.
What are the key properties of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone?
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone has a molecular weight of 478.53 g/mol, XLogP of 2.64, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone is sourced from PubChem (CID 66762369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).