3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

C27H33FN6O2 — CID 85468928

IUPAC3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2)CC1
InChIInChI=1S/C27H33FN6O2/c1-4-33-11-13-34(14-12-33)23-9-7-22(8-10-23)32-27-30-17-19(18-31-27)5-6-20-15-21(26(35)29-2)16-24(36-3)25(20)28/h7-10,15-18H,4-6,11-14H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyMBMHPBMVTQXHGU-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.65
Rot. Bonds9

About 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 85468928) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
PubChem CID85468928
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2)CC1
InChIInChI=1S/C27H33FN6O2/c1-4-33-11-13-34(14-12-33)23-9-7-22(8-10-23)32-27-30-17-19(18-31-27)5-6-20-15-21(26(35)29-2)16-24(36-3)25(20)28/h7-10,15-18H,4-6,11-14H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyMBMHPBMVTQXHGU-UHFFFAOYSA-N
XLogP3.65
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide
CID 118687857
3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide
CID 86304475
1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 161400817
3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 118687855
4-fluoro-3-methoxy-N-methyl-5-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzamide
CID 85469085
3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 123608589
4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
CID 90435719
3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 90435733
5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 123156557
1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 162030604
2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 159025219
3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 90419147

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 85468928) is 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is CCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2)CC1.
What is the InChIKey of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is MBMHPBMVTQXHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-4-33-11-13-34(14-12-33)23-9-7-22(8-10-23)32-27-30-17-19(18-31-27)5-6-20-15-21(26(35)29-2)16-24(36-3)25(20)28/h7-10,15-18H,4-6,11-14H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 492.60 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85468928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).