2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide

C23H27FN8O2 — CID 22060541

IUPAC2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(NCCO)c3)n2)c1
InChIInChI=1S/C23H27FN8O2/c1-25-8-9-27-21(34)15-28-17-5-3-7-19(13-17)31-23-29-14-20(24)22(32-23)30-18-6-2-4-16(12-18)26-10-11-33/h2-7,12-15,25-26,33H,8-11H2,1H3,(H,27,34)(H2,29,30,31,32)/b28-15+
InChIKeySCPIHQCFAZIIKV-RWPZCVJISA-N
MW466.52 g/mol
LogP2.55
Rot. Bonds12

About 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide

2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide (PubChem CID 22060541) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide
PubChem CID22060541
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(NCCO)c3)n2)c1
InChIInChI=1S/C23H27FN8O2/c1-25-8-9-27-21(34)15-28-17-5-3-7-19(13-17)31-23-29-14-20(24)22(32-23)30-18-6-2-4-16(12-18)26-10-11-33/h2-7,12-15,25-26,33H,8-11H2,1H3,(H,27,34)(H2,29,30,31,32)/b28-15+
InChIKeySCPIHQCFAZIIKV-RWPZCVJISA-N
XLogP2.55
TPSA135.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide with MolForge

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Related Compounds

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]phenyl]imino-1-piperazin-1-ylethanone
CID 66762369
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-[[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
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
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]-N-methylbenzamide
CID 22060808
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide?
The IUPAC name of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide (CID 22060541) is 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide?
The canonical SMILES for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide is CNCCNC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(NCCO)c3)n2)c1.
What is the InChIKey of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide?
The InChIKey is SCPIHQCFAZIIKV-RWPZCVJISA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-25-8-9-27-21(34)15-28-17-5-3-7-19(13-17)31-23-29-14-20(24)22(32-23)30-18-6-2-4-16(12-18)26-10-11-33/h2-7,12-15,25-26,33H,8-11H2,1H3,(H,27,34)(H2,29,30,31,32)/b28-15+.
What are the key properties of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide?
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 466.52 g/mol, XLogP of 2.55, 12 rotatable bonds, 6 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-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 22060541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).