4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

About 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154980779) has the molecular formula C42H47N9O9S and a molecular weight of 853.96 g/mol. Its IUPAC name is 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name	4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID	154980779
Molecular Formula	C42H47N9O9S
Molecular Weight	853.96 g/mol
Exact Mass	853.32
IUPAC Name	4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES	CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(S(=O)(=O)CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChI	InChI=1S/C42H47N9O9S/c1-25-30-24-44-42(47-37(30)50(27-9-4-5-10-27)40(56)35(25)26(2)52)45-33-15-13-28(23-43-33)48-17-19-49(20-18-48)61(58,59)22-7-3-6-21-60-32-12-8-11-29-36(32)41(57)51(39(29)55)31-14-16-34(53)46-38(31)54/h8,11-13,15,23-24,27,31H,3-7,9-10,14,16-22H2,1-2H3,(H,46,53,54)(H,43,44,45,47)
InChIKey	WKQCHZZUDYRGDK-UHFFFAOYSA-N
XLogP	3.66
TPSA	223.17 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	14
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.96
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154980779) is 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(S(=O)(=O)CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is WKQCHZZUDYRGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O9S/c1-25-30-24-44-42(47-37(30)50(27-9-4-5-10-27)40(56)35(25)26(2)52)45-33-15-13-28(23-43-33)48-17-19-49(20-18-48)61(58,59)22-7-3-6-21-60-32-12-8-11-29-36(32)41(57)51(39(29)55)31-14-16-34(53)46-38(31)54/h8,11-13,15,23-24,27,31H,3-7,9-10,14,16-22H2,1-2H3,(H,46,53,54)(H,43,44,45,47).

What are the key properties of 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 853.96 g/mol, XLogP of 3.66, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154980779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).