N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide

C43H53N9O7 — CID 163392925

IUPACN-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCCC(C)(CNC(=O)c1ccnc(N2CCC(C(=O)N3N=CCC3c3ccccc3)CC2)n1)OCCC(C)(C)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O
InChIInChI=1S/C43H53N9O7/c1-5-43(4,59-25-20-42(2,3)49-30-13-9-12-29-35(30)40(58)51(39(29)57)33-14-15-34(53)48-37(33)55)26-45-36(54)31-16-21-44-41(47-31)50-23-18-28(19-24-50)38(56)52-32(17-22-46-52)27-10-7-6-8-11-27/h6-13,16,21-22,28,32-33,39,49,57H,5,14-15,17-20,23-26H2,1-4H3,(H,45,54)(H,48,53,55)
InChIKeyKTRGYEUAMRGDIJ-UHFFFAOYSA-N
MW807.95 g/mol
LogP4.10
Rot. Bonds14

About N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide

N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 163392925) has the molecular formula C43H53N9O7 and a molecular weight of 807.95 g/mol. Its IUPAC name is N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID163392925
Molecular FormulaC43H53N9O7
Molecular Weight807.95 g/mol
Exact Mass807.41
IUPAC NameN-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCCC(C)(CNC(=O)c1ccnc(N2CCC(C(=O)N3N=CCC3c3ccccc3)CC2)n1)OCCC(C)(C)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O
InChIInChI=1S/C43H53N9O7/c1-5-43(4,59-25-20-42(2,3)49-30-13-9-12-29-35(30)40(58)51(39(29)57)33-14-15-34(53)48-37(33)55)26-45-36(54)31-16-21-44-41(47-31)50-23-18-28(19-24-50)38(56)52-32(17-22-46-52)27-10-7-6-8-11-27/h6-13,16,21-22,28,32-33,39,49,57H,5,14-15,17-20,23-26H2,1-4H3,(H,45,54)(H,48,53,55)
InChIKeyKTRGYEUAMRGDIJ-UHFFFAOYSA-N
XLogP4.10
TPSA198.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate
CID 163392936
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate
CID 162432113
[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134522247
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138627254
tert-butyl N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbutoxy]-2-methylpropyl]carbamate
CID 170605946
5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid
CID 142156257
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 146492012
5-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]pentanoic acid
CID 154672093
[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134521808
N-ethyl-4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidine-1-carboxamide
CID 122703629
[3-(6-methyl-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 122703608
2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone
CID 161380936

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 163392925) is N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide is CCC(C)(CNC(=O)c1ccnc(N2CCC(C(=O)N3N=CCC3c3ccccc3)CC2)n1)OCCC(C)(C)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O.
What is the InChIKey of N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is KTRGYEUAMRGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N9O7/c1-5-43(4,59-25-20-42(2,3)49-30-13-9-12-29-35(30)40(58)51(39(29)57)33-14-15-34(53)48-37(33)55)26-45-36(54)31-16-21-44-41(47-31)50-23-18-28(19-24-50)38(56)52-32(17-22-46-52)27-10-7-6-8-11-27/h6-13,16,21-22,28,32-33,39,49,57H,5,14-15,17-20,23-26H2,1-4H3,(H,45,54)(H,48,53,55).
What are the key properties of N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide?
N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 807.95 g/mol, XLogP of 4.10, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 163392925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).