4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide

C27H30ClFN6O2 — CID 85469423

IUPAC4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)c(Cl)c(/C=C/c2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c1F
InChIInChI=1S/C27H30ClFN6O2/c1-16-14-35(15-17(2)33-16)20-8-6-19(7-9-20)34-27-31-12-18(13-32-27)5-10-21-24(28)23(37-4)11-22(25(21)29)26(36)30-3/h5-13,16-17,33H,14-15H2,1-4H3,(H,30,36)(H,31,32,34)/b10-5+/t16-,17+
InChIKeyCPNBGCQRUITPAE-NSSLWUOPSA-N
MW525.03 g/mol
LogP4.74
Rot. Bonds7

About 4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide

4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 85469423) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide
PubChem CID85469423
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Name4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)c(Cl)c(/C=C/c2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c1F
InChIInChI=1S/C27H30ClFN6O2/c1-16-14-35(15-17(2)33-16)20-8-6-19(7-9-20)34-27-31-12-18(13-32-27)5-10-21-24(28)23(37-4)11-22(25(21)29)26(36)30-3/h5-13,16-17,33H,14-15H2,1-4H3,(H,30,36)(H,31,32,34)/b10-5+/t16-,17+
InChIKeyCPNBGCQRUITPAE-NSSLWUOPSA-N
XLogP4.74
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.74
H-Bond Donors ≤ 53
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-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide (CID 85469423) is 4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(OC)c(Cl)c(/C=C/c2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c1F.
What is the InChIKey of 4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is CPNBGCQRUITPAE-NSSLWUOPSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-16-14-35(15-17(2)33-16)20-8-6-19(7-9-20)34-27-31-12-18(13-32-27)5-10-21-24(28)23(37-4)11-22(25(21)29)26(36)30-3/h5-13,16-17,33H,14-15H2,1-4H3,(H,30,36)(H,31,32,34)/b10-5+/t16-,17+.
What are the key properties of 4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide?
4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 525.03 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(E)-2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85469423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).