3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H62FN11O5 — CID 155229296

IUPAC3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C50H62FN11O5/c1-31-39-29-53-50(56-46(39)62(36-5-3-4-6-36)49(67)45(31)32(2)63)54-43-9-7-37(28-52-43)59-23-21-58(22-24-59)20-19-57-15-11-33(12-16-57)25-34-13-17-60(18-14-34)42-26-35-30-61(48(66)38(35)27-40(42)51)41-8-10-44(64)55-47(41)65/h7,9,26-29,33-34,36,41H,3-6,8,10-25,30H2,1-2H3,(H,55,64,65)(H,52,53,54,56)
InChIKeyJOJGUUYHCQOHOS-UHFFFAOYSA-N
MW916.12 g/mol
LogP5.60
Rot. Bonds12

About 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155229296) has the molecular formula C50H62FN11O5 and a molecular weight of 916.12 g/mol. Its IUPAC name is 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155229296
Molecular FormulaC50H62FN11O5
Molecular Weight916.12 g/mol
Exact Mass915.49
IUPAC Name3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C50H62FN11O5/c1-31-39-29-53-50(56-46(39)62(36-5-3-4-6-36)49(67)45(31)32(2)63)54-43-9-7-37(28-52-43)59-23-21-58(22-24-59)20-19-57-15-11-33(12-16-57)25-34-13-17-60(18-14-34)42-26-35-30-61(48(66)38(35)27-40(42)51)41-8-10-44(64)55-47(41)65/h7,9,26-29,33-34,36,41H,3-6,8,10-25,30H2,1-2H3,(H,55,64,65)(H,52,53,54,56)
InChIKeyJOJGUUYHCQOHOS-UHFFFAOYSA-N
XLogP5.60
TPSA169.21 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.12
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155229296) is 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JOJGUUYHCQOHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62FN11O5/c1-31-39-29-53-50(56-46(39)62(36-5-3-4-6-36)49(67)45(31)32(2)63)54-43-9-7-37(28-52-43)59-23-21-58(22-24-59)20-19-57-15-11-33(12-16-57)25-34-13-17-60(18-14-34)42-26-35-30-61(48(66)38(35)27-40(42)51)41-8-10-44(64)55-47(41)65/h7,9,26-29,33-34,36,41H,3-6,8,10-25,30H2,1-2H3,(H,55,64,65)(H,52,53,54,56).
What are the key properties of 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 916.12 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155229296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).