4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide

C31H38N8O5 — CID 166807891

IUPAC4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide
SMILESCCCc1cc(N[C@@H]2CCC(NC(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3O)C4=O)C2)n2nccc2n1
InChIInChI=1S/C31H38N8O5/c1-2-5-18-17-25(39-24(34-18)13-15-33-39)35-19-9-10-20(16-19)36-26(40)8-4-14-32-22-7-3-6-21-28(22)31(44)38(30(21)43)23-11-12-27(41)37-29(23)42/h3,6-7,13,15,17,19-20,23,29,32,35,42H,2,4-5,8-12,14,16H2,1H3,(H,36,40)(H,37,41)/t19-,20?,23?,29?/m1/s1
InChIKeyHVSJABDZKNZLTI-KJLZZGFVSA-N
MW602.70 g/mol
LogP2.22
Rot. Bonds11

About 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide

4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide (PubChem CID 166807891) has the molecular formula C31H38N8O5 and a molecular weight of 602.70 g/mol. Its IUPAC name is 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide.

Molecular Properties

Compound Name4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide
PubChem CID166807891
Molecular FormulaC31H38N8O5
Molecular Weight602.70 g/mol
Exact Mass602.30
IUPAC Name4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide
SMILESCCCc1cc(N[C@@H]2CCC(NC(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3O)C4=O)C2)n2nccc2n1
InChIInChI=1S/C31H38N8O5/c1-2-5-18-17-25(39-24(34-18)13-15-33-39)35-19-9-10-20(16-19)36-26(40)8-4-14-32-22-7-3-6-21-28(22)31(44)38(30(21)43)23-11-12-27(41)37-29(23)42/h3,6-7,13,15,17,19-20,23,29,32,35,42H,2,4-5,8-12,14,16H2,1H3,(H,36,40)(H,37,41)/t19-,20?,23?,29?/m1/s1
InChIKeyHVSJABDZKNZLTI-KJLZZGFVSA-N
XLogP2.22
TPSA170.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(1R,3R)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]decanamide
CID 156899077
2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 163291616
tert-butyl N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 166982467
trans-(1S,3S)-3-N-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
CID 146502890
CID 174062770
CID 174062770
tert-butyl N-[2-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 167041549
tert-butyl N-[(1S,3S)-3-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502762
8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(1-methyl-5-propyl-2,4-dihydropyrazolo[1,5-a]pyrimidin-7-ylidene)amino]cyclopentyl]octanamide
CID 156899103
tert-butyl N-[(1R,3R)-3-[(5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502731
5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentanoic acid
CID 156828353
2-(2,6-dihydroxypiperidin-3-yl)-4-(2-hydroxyethylamino)isoindole-1,3-dione
CID 176657173
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide?
The IUPAC name of 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide (CID 166807891) is 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide.
What is the SMILES notation for 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide?
The canonical SMILES for 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide is CCCc1cc(N[C@@H]2CCC(NC(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3O)C4=O)C2)n2nccc2n1.
What is the InChIKey of 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide?
The InChIKey is HVSJABDZKNZLTI-KJLZZGFVSA-N. The full InChI is InChI=1S/C31H38N8O5/c1-2-5-18-17-25(39-24(34-18)13-15-33-39)35-19-9-10-20(16-19)36-26(40)8-4-14-32-22-7-3-6-21-28(22)31(44)38(30(21)43)23-11-12-27(41)37-29(23)42/h3,6-7,13,15,17,19-20,23,29,32,35,42H,2,4-5,8-12,14,16H2,1H3,(H,36,40)(H,37,41)/t19-,20?,23?,29?/m1/s1.
What are the key properties of 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide?
4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide has a molecular weight of 602.70 g/mol, XLogP of 2.22, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide is sourced from PubChem (CID 166807891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).