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

C28H31FN6O3 — CID 90435733

IUPAC3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(C#Cc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2OC)CC1
InChIInChI=1S/C28H31FN6O3/c1-5-34-10-12-35(13-11-34)23-9-8-22(16-24(23)37-3)33-28-31-17-19(18-32-28)6-7-20-14-21(27(36)30-2)15-25(38-4)26(20)29/h8-9,14-18H,5,10-13H2,1-4H3,(H,30,36)(H,31,32,33)
InChIKeyDCAMYZOCJRKXHZ-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.28
Rot. Bonds7

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

3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 90435733) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide
PubChem CID90435733
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(C#Cc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2OC)CC1
InChIInChI=1S/C28H31FN6O3/c1-5-34-10-12-35(13-11-34)23-9-8-22(16-24(23)37-3)33-28-31-17-19(18-32-28)6-7-20-14-21(27(36)30-2)15-25(38-4)26(20)29/h8-9,14-18H,5,10-13H2,1-4H3,(H,30,36)(H,31,32,33)
InChIKeyDCAMYZOCJRKXHZ-UHFFFAOYSA-N
XLogP3.28
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide
CID 118687840
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-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468928
3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 118687836
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
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-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide
CID 118687857
5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
CID 90166024
4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one
CID 139420915
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine
CID 90166187
N-(3-amino-4-methoxyphenyl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119419669
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 90435733) is 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide is CCN1CCN(c2ccc(Nc3ncc(C#Cc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2OC)CC1.
What is the InChIKey of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is DCAMYZOCJRKXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-5-34-10-12-35(13-11-34)23-9-8-22(16-24(23)37-3)33-28-31-17-19(18-32-28)6-7-20-14-21(27(36)30-2)15-25(38-4)26(20)29/h8-9,14-18H,5,10-13H2,1-4H3,(H,30,36)(H,31,32,33).
What are the key properties of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide?
3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 518.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 90435733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).