4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide

C27H30ClFN6O4 — CID 134301271

IUPAC4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide
SMILESCCc1cccc(Oc2nc(Nc3cc(F)c(C(=O)NC4CCNCC4)cc3OC)ncc2Cl)c1C(=O)NC
InChIInChI=1S/C27H30ClFN6O4/c1-4-15-6-5-7-21(23(15)25(37)30-2)39-26-18(28)14-32-27(35-26)34-20-13-19(29)17(12-22(20)38-3)24(36)33-16-8-10-31-11-9-16/h5-7,12-14,16,31H,4,8-11H2,1-3H3,(H,30,37)(H,33,36)(H,32,34,35)
InChIKeyPYDFTEBQSKBVJH-UHFFFAOYSA-N
MW557.03 g/mol
LogP4.22
Rot. Bonds9

About 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide

4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide (PubChem CID 134301271) has the molecular formula C27H30ClFN6O4 and a molecular weight of 557.03 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide
PubChem CID134301271
Molecular FormulaC27H30ClFN6O4
Molecular Weight557.03 g/mol
Exact Mass556.20
IUPAC Name4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide
SMILESCCc1cccc(Oc2nc(Nc3cc(F)c(C(=O)NC4CCNCC4)cc3OC)ncc2Cl)c1C(=O)NC
InChIInChI=1S/C27H30ClFN6O4/c1-4-15-6-5-7-21(23(15)25(37)30-2)39-26-18(28)14-32-27(35-26)34-20-13-19(29)17(12-22(20)38-3)24(36)33-16-8-10-31-11-9-16/h5-7,12-14,16,31H,4,8-11H2,1-3H3,(H,30,37)(H,33,36)(H,32,34,35)
InChIKeyPYDFTEBQSKBVJH-UHFFFAOYSA-N
XLogP4.22
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.03
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide (CID 134301271) is 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide is CCc1cccc(Oc2nc(Nc3cc(F)c(C(=O)NC4CCNCC4)cc3OC)ncc2Cl)c1C(=O)NC.
What is the InChIKey of 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide?
The InChIKey is PYDFTEBQSKBVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O4/c1-4-15-6-5-7-21(23(15)25(37)30-2)39-26-18(28)14-32-27(35-26)34-20-13-19(29)17(12-22(20)38-3)24(36)33-16-8-10-31-11-9-16/h5-7,12-14,16,31H,4,8-11H2,1-3H3,(H,30,37)(H,33,36)(H,32,34,35).
What are the key properties of 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide?
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide has a molecular weight of 557.03 g/mol, XLogP of 4.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 134301271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).