3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione

C44H56N8O4 — CID 170586488

About 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione

3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione (PubChem CID 170586488) has the molecular formula C44H56N8O4 and a molecular weight of 760.98 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione
• PubChem CID: 170586488
• Molecular Formula: C44H56N8O4
• Molecular Weight: 760.98 g/mol
• Exact Mass: 760.44
• IUPAC Name: 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione
• SMILES: CCCC(CC)n1c(=O)c(C(C)=O)c(C)c2cnc(Nc3ccc(N4CCN(C5CCC(CCc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)nc21
• InChI: InChI=1S/C44H56N8O4/c1-5-7-33(6-2)52-41-37(28(3)40(29(4)53)43(52)56)27-46-44(49-41)47-38-20-18-35(26-45-38)51-24-22-50(23-25-51)34-16-12-31(13-17-34)9-8-30-10-14-32(15-11-30)36-19-21-39(54)48-42(36)55/h10-11,14-15,18,20,26-27,31,33-34,36H,5-9,12-13,16-17,19,21-25H2,1-4H3,(H,48,54,55)(H,45,46,47,49)
• InChIKey: LCCADMDZDFANCB-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.98
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione (CID 170586488) is 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione is CCCC(CC)n1c(=O)c(C(C)=O)c(C)c2cnc(Nc3ccc(N4CCN(C5CCC(CCc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)nc21.

What is the InChIKey of 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione?

The InChIKey is LCCADMDZDFANCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N8O4/c1-5-7-33(6-2)52-41-37(28(3)40(29(4)53)43(52)56)27-46-44(49-41)47-38-20-18-35(26-45-38)51-24-22-50(23-25-51)34-16-12-31(13-17-34)9-8-30-10-14-32(15-11-30)36-19-21-39(54)48-42(36)55/h10-11,14-15,18,20,26-27,31,33-34,36H,5-9,12-13,16-17,19,21-25H2,1-4H3,(H,48,54,55)(H,45,46,47,49).

What are the key properties of 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione?

3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione has a molecular weight of 760.98 g/mol, XLogP of 7.03, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[4-[6-[(6-acetyl-8-hexan-3-yl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclohexyl]ethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170586488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).