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

C53H62N10O6 — CID 166484400

IUPAC3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCOc5ccc(CN6CCC(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)cc5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C53H62N10O6/c1-34-44-31-55-53(58-49(44)63(40-7-3-4-8-40)52(68)48(34)35(2)64)56-46-17-12-41(30-54-46)61-26-24-59(25-27-61)21-5-6-28-69-42-13-9-36(10-14-42)32-60-22-19-37(20-23-60)38-11-15-43-39(29-38)33-62(51(43)67)45-16-18-47(65)57-50(45)66/h9-15,17,29-31,37,40,45H,3-8,16,18-28,32-33H2,1-2H3,(H,57,65,66)(H,54,55,56,58)
InChIKeyMQVKPDGHXUHTJD-UHFFFAOYSA-N
MW935.14 g/mol
LogP6.68
Rot. Bonds15

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

3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166484400) has the molecular formula C53H62N10O6 and a molecular weight of 935.14 g/mol. Its IUPAC name is 3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166484400
Molecular FormulaC53H62N10O6
Molecular Weight935.14 g/mol
Exact Mass934.49
IUPAC Name3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCOc5ccc(CN6CCC(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)cc5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C53H62N10O6/c1-34-44-31-55-53(58-49(44)63(40-7-3-4-8-40)52(68)48(34)35(2)64)56-46-17-12-41(30-54-46)61-26-24-59(25-27-61)21-5-6-28-69-42-13-9-36(10-14-42)32-60-22-19-37(20-23-60)38-11-15-43-39(29-38)33-62(51(43)67)45-16-18-47(65)57-50(45)66/h9-15,17,29-31,37,40,45H,3-8,16,18-28,32-33H2,1-2H3,(H,57,65,66)(H,54,55,56,58)
InChIKeyMQVKPDGHXUHTJD-UHFFFAOYSA-N
XLogP6.68
TPSA175.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.14
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-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-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166484400) is 3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCOc5ccc(CN6CCC(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)cc5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MQVKPDGHXUHTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62N10O6/c1-34-44-31-55-53(58-49(44)63(40-7-3-4-8-40)52(68)48(34)35(2)64)56-46-17-12-41(30-54-46)61-26-24-59(25-27-61)21-5-6-28-69-42-13-9-36(10-14-42)32-60-22-19-37(20-23-60)38-11-15-43-39(29-38)33-62(51(43)67)45-16-18-47(65)57-50(45)66/h9-15,17,29-31,37,40,45H,3-8,16,18-28,32-33H2,1-2H3,(H,57,65,66)(H,54,55,56,58).
What are the key properties of 3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 935.14 g/mol, XLogP of 6.68, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166484400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).