ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate

C30H31FN6O4S — CID 59274855

IUPACethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccnc2)CCCN(S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)C1
InChIInChI=1S/C30H31FN6O4S/c1-2-41-28(38)30(19-22-5-3-16-32-20-22)15-4-18-37(21-30)42(39,40)26-12-10-25(11-13-26)35-29-33-17-14-27(36-29)34-24-8-6-23(31)7-9-24/h3,5-14,16-17,20H,2,4,15,18-19,21H2,1H3,(H2,33,34,35,36)
InChIKeyRCSCVHRXYDXEBD-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.07
Rot. Bonds10

About ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate

ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate (PubChem CID 59274855) has the molecular formula C30H31FN6O4S and a molecular weight of 590.68 g/mol. Its IUPAC name is ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate
PubChem CID59274855
Molecular FormulaC30H31FN6O4S
Molecular Weight590.68 g/mol
Exact Mass590.21
IUPAC Nameethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccnc2)CCCN(S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)C1
InChIInChI=1S/C30H31FN6O4S/c1-2-41-28(38)30(19-22-5-3-16-32-20-22)15-4-18-37(21-30)42(39,40)26-12-10-25(11-13-26)35-29-33-17-14-27(36-29)34-24-8-6-23(31)7-9-24/h3,5-14,16-17,20H,2,4,15,18-19,21H2,1H3,(H2,33,34,35,36)
InChIKeyRCSCVHRXYDXEBD-UHFFFAOYSA-N
XLogP5.07
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate (CID 59274855) is ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccnc2)CCCN(S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)C1.
What is the InChIKey of ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
The InChIKey is RCSCVHRXYDXEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4S/c1-2-41-28(38)30(19-22-5-3-16-32-20-22)15-4-18-37(21-30)42(39,40)26-12-10-25(11-13-26)35-29-33-17-14-27(36-29)34-24-8-6-23(31)7-9-24/h3,5-14,16-17,20H,2,4,15,18-19,21H2,1H3,(H2,33,34,35,36).
What are the key properties of ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 59274855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).