2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide

C40H45N11O6 — CID 170695288

IUPAC2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide
SMILESO=C(CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(C5CCCC5)c4n3)cc2)CC1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H45N11O6/c52-32-15-14-31(37(55)46-32)51-38(56)28-8-5-9-29(35(28)39(51)57)41-16-3-4-17-42-33(53)24-48-18-20-49(21-19-48)26-12-10-25(11-13-26)45-40-44-22-30-36(47-40)50(34(54)23-43-30)27-6-1-2-7-27/h5,8-13,22-23,27,31,41H,1-4,6-7,14-21,24H2,(H,42,53)(H,44,45,47)(H,46,52,55)
InChIKeyQLUWOJLIKKXRKQ-UHFFFAOYSA-N
MW775.87 g/mol
LogP2.58
Rot. Bonds13

About 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide

2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide (PubChem CID 170695288) has the molecular formula C40H45N11O6 and a molecular weight of 775.87 g/mol. Its IUPAC name is 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide
PubChem CID170695288
Molecular FormulaC40H45N11O6
Molecular Weight775.87 g/mol
Exact Mass775.36
IUPAC Name2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide
SMILESO=C(CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(C5CCCC5)c4n3)cc2)CC1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H45N11O6/c52-32-15-14-31(37(55)46-32)51-38(56)28-8-5-9-29(35(28)39(51)57)41-16-3-4-17-42-33(53)24-48-18-20-49(21-19-48)26-12-10-25(11-13-26)45-40-44-22-30-36(47-40)50(34(54)23-43-30)27-6-1-2-7-27/h5,8-13,22-23,27,31,41H,1-4,6-7,14-21,24H2,(H,42,53)(H,44,45,47)(H,46,52,55)
InChIKeyQLUWOJLIKKXRKQ-UHFFFAOYSA-N
XLogP2.58
TPSA203.86 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.87
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide with MolForge

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Related Compounds

4-((2-(2-(4-((4-(6-((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido(2,3-d)pyrimidin-2-yl)amino)pyridin-3-yl)piperazin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethyl)amino)-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 138911323
NX-2127
CID 146559796
Zelebrudomide
CID 167282486
Protac(H-pgds)-4-tas-205
CID 168285355
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
CID 46908048
Cdk4/6-IN-11
CID 132020044
N-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide
CID 132020568
2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]acetamide
CID 138490117
2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 138490129
2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]acetamide
CID 138490134
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide
CID 153385145
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide
CID 153385177

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide?
The IUPAC name of 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide (CID 170695288) is 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide.
What is the SMILES notation for 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide?
The canonical SMILES for 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide is O=C(CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(C5CCCC5)c4n3)cc2)CC1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide?
The InChIKey is QLUWOJLIKKXRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N11O6/c52-32-15-14-31(37(55)46-32)51-38(56)28-8-5-9-29(35(28)39(51)57)41-16-3-4-17-42-33(53)24-48-18-20-49(21-19-48)26-12-10-25(11-13-26)45-40-44-22-30-36(47-40)50(34(54)23-43-30)27-6-1-2-7-27/h5,8-13,22-23,27,31,41H,1-4,6-7,14-21,24H2,(H,42,53)(H,44,45,47)(H,46,52,55).
What are the key properties of 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide?
2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide has a molecular weight of 775.87 g/mol, XLogP of 2.58, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide is sourced from PubChem (CID 170695288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).