3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide

C28H35FN6O3 — CID 86304475

IUPAC3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NOC)cc(OC)c4F)cn3)cc2)C[C@H]1C
InChIInChI=1S/C28H35FN6O3/c1-5-34-12-13-35(18-19(34)2)24-10-8-23(9-11-24)32-28-30-16-20(17-31-28)6-7-21-14-22(27(36)33-38-4)15-25(37-3)26(21)29/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3,(H,33,36)(H,30,31,32)/t19-/m1/s1
InChIKeyVBOIPPMBQFUOBK-LJQANCHMSA-N
MW522.63 g/mol
LogP3.97
Rot. Bonds10

About 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide

3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide (PubChem CID 86304475) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide
PubChem CID86304475
Molecular FormulaC28H35FN6O3
Molecular Weight522.63 g/mol
Exact Mass522.28
IUPAC Name3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NOC)cc(OC)c4F)cn3)cc2)C[C@H]1C
InChIInChI=1S/C28H35FN6O3/c1-5-34-12-13-35(18-19(34)2)24-10-8-23(9-11-24)32-28-30-16-20(17-31-28)6-7-21-14-22(27(36)33-38-4)15-25(37-3)26(21)29/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3,(H,33,36)(H,30,31,32)/t19-/m1/s1
InChIKeyVBOIPPMBQFUOBK-LJQANCHMSA-N
XLogP3.97
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.97
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': 'Oxygen-nitrogen_single_bond', '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-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468928
1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 161400817
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-[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
4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
CID 85469278
1-[3-[2-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158241282
1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 147967394
1-[4-fluoro-3-methoxy-5-[2-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 160824966
1-[4-fluoro-3-methoxy-5-[2-[2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 160970168

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide?
The IUPAC name of 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide (CID 86304475) is 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide.
What is the SMILES notation for 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide?
The canonical SMILES for 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide is CCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NOC)cc(OC)c4F)cn3)cc2)C[C@H]1C.
What is the InChIKey of 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide?
The InChIKey is VBOIPPMBQFUOBK-LJQANCHMSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-5-34-12-13-35(18-19(34)2)24-10-8-23(9-11-24)32-28-30-16-20(17-31-28)6-7-21-14-22(27(36)33-38-4)15-25(37-3)26(21)29/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3,(H,33,36)(H,30,31,32)/t19-/m1/s1.
What are the key properties of 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide?
3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide has a molecular weight of 522.63 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide is sourced from PubChem (CID 86304475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).