8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C41H50FN9O4S — CID 169102188

IUPAC8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=C1c2cc(F)c(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C8CCCC8)c7n6)CC5)c4)CC3)cc2CN1C1CCCNC1
InChIInChI=1S/C41H50FN9O4S/c42-36-23-35-30(27-50(40(35)53)33-8-4-14-43-25-33)22-37(36)48-19-17-47(18-20-48)26-28-5-3-9-34(21-28)56(54,55)49-15-12-31(13-16-49)45-41-44-24-29-10-11-38(52)51(39(29)46-41)32-6-1-2-7-32/h3,5,9-11,21-24,31-33,43H,1-2,4,6-8,12-20,25-27H2,(H,44,45,46)
InChIKeyPOUYLTPNFVEXHF-UHFFFAOYSA-N
MW783.98 g/mol
LogP4.34
Rot. Bonds9

About 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169102188) has the molecular formula C41H50FN9O4S and a molecular weight of 783.98 g/mol. Its IUPAC name is 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID169102188
Molecular FormulaC41H50FN9O4S
Molecular Weight783.98 g/mol
Exact Mass783.37
IUPAC Name8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=C1c2cc(F)c(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C8CCCC8)c7n6)CC5)c4)CC3)cc2CN1C1CCCNC1
InChIInChI=1S/C41H50FN9O4S/c42-36-23-35-30(27-50(40(35)53)33-8-4-14-43-25-33)22-37(36)48-19-17-47(18-20-48)26-28-5-3-9-34(21-28)56(54,55)49-15-12-31(13-16-49)45-41-44-24-29-10-11-38(52)51(39(29)46-41)32-6-1-2-7-32/h3,5,9-11,21-24,31-33,43H,1-2,4,6-8,12-20,25-27H2,(H,44,45,46)
InChIKeyPOUYLTPNFVEXHF-UHFFFAOYSA-N
XLogP4.34
TPSA136.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.98
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 169102188) is 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is O=C1c2cc(F)c(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C8CCCC8)c7n6)CC5)c4)CC3)cc2CN1C1CCCNC1.
What is the InChIKey of 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is POUYLTPNFVEXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50FN9O4S/c42-36-23-35-30(27-50(40(35)53)33-8-4-14-43-25-33)22-37(36)48-19-17-47(18-20-48)26-28-5-3-9-34(21-28)56(54,55)49-15-12-31(13-16-49)45-41-44-24-29-10-11-38(52)51(39(29)46-41)32-6-1-2-7-32/h3,5,9-11,21-24,31-33,43H,1-2,4,6-8,12-20,25-27H2,(H,44,45,46).
What are the key properties of 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 783.98 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[[1-[3-[[4-(6-fluoro-1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperazin-1-yl]methyl]phenyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169102188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).