4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide

C28H35FN6O2 — CID 118687857

IUPAC4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C28H35FN6O2/c1-18-16-35(17-19(2)34(18)4)24-10-8-23(9-11-24)33-28-31-14-20(15-32-28)6-7-21-12-22(27(36)30-3)13-25(37-5)26(21)29/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,30,36)(H,31,32,33)/t18-,19+
InChIKeyMKDCOIFCPOXOAA-KDURUIRLSA-N
MW506.63 g/mol
LogP4.04
Rot. Bonds8

About 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide

4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide (PubChem CID 118687857) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide
PubChem CID118687857
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C28H35FN6O2/c1-18-16-35(17-19(2)34(18)4)24-10-8-23(9-11-24)33-28-31-14-20(15-32-28)6-7-21-12-22(27(36)30-3)13-25(37-5)26(21)29/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,30,36)(H,31,32,33)/t18-,19+
InChIKeyMKDCOIFCPOXOAA-KDURUIRLSA-N
XLogP4.04
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
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 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 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) is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide is CNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is MKDCOIFCPOXOAA-KDURUIRLSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-18-16-35(17-19(2)34(18)4)24-10-8-23(9-11-24)33-28-31-14-20(15-32-28)6-7-21-12-22(27(36)30-3)13-25(37-5)26(21)29/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,30,36)(H,31,32,33)/t18-,19+.
What are the key properties of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide?
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 506.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 118687857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).