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

C28H35FN6O2 — CID 85468985

IUPAC3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-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)C[C@H]1C
InChIInChI=1S/C28H35FN6O2/c1-5-34-12-13-35(18-19(34)2)24-10-8-23(9-11-24)33-28-31-16-20(17-32-28)6-7-21-14-22(27(36)30-3)15-25(37-4)26(21)29/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3,(H,30,36)(H,31,32,33)/t19-/m1/s1
InChIKeyBKTXFBPJKYAISM-LJQANCHMSA-N
MW506.63 g/mol
LogP4.04
Rot. Bonds9

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

3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 85468985) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
PubChem CID85468985
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC Name3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-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)C[C@H]1C
InChIInChI=1S/C28H35FN6O2/c1-5-34-12-13-35(18-19(34)2)24-10-8-23(9-11-24)33-28-31-16-20(17-32-28)6-7-21-14-22(27(36)30-3)15-25(37-4)26(21)29/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3,(H,30,36)(H,31,32,33)/t19-/m1/s1
InChIKeyBKTXFBPJKYAISM-LJQANCHMSA-N
XLogP4.04
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.04
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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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-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 85468985) is 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-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)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-5-methoxy-N-methylbenzamide?
The InChIKey is BKTXFBPJKYAISM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-5-34-12-13-35(18-19(34)2)24-10-8-23(9-11-24)33-28-31-16-20(17-32-28)6-7-21-14-22(27(36)30-3)15-25(37-4)26(21)29/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3,(H,30,36)(H,31,32,33)/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-5-methoxy-N-methylbenzamide?
3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 506.63 g/mol, XLogP of 4.04, 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-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85468985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).