1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea

C33H39ClN10O3 — CID 177008121

IUPAC1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3cccc(N(C)C(=O)N(C)C)c3)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
InChIInChI=1S/C33H39ClN10O3/c1-19-18-44(32-35-17-25(34)30(39-32)37-20-7-6-8-22(15-20)42(4)33(47)41(2)3)14-13-26(19)36-21-9-10-23-27(16-21)43(5)40-29(23)24-11-12-28(45)38-31(24)46/h6-10,15-17,19,24,26,36H,11-14,18H2,1-5H3,(H,35,37,39)(H,38,45,46)/t19-,24?,26-/m1/s1
InChIKeyNRKPOMKHAPECLG-GNYGTAMVSA-N
MW659.20 g/mol
LogP4.73
Rot. Bonds7

About 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea

1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea (PubChem CID 177008121) has the molecular formula C33H39ClN10O3 and a molecular weight of 659.20 g/mol. Its IUPAC name is 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea
PubChem CID177008121
Molecular FormulaC33H39ClN10O3
Molecular Weight659.20 g/mol
Exact Mass658.29
IUPAC Name1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3cccc(N(C)C(=O)N(C)C)c3)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
InChIInChI=1S/C33H39ClN10O3/c1-19-18-44(32-35-17-25(34)30(39-32)37-20-7-6-8-22(15-20)42(4)33(47)41(2)3)14-13-26(19)36-21-9-10-23-27(16-21)43(5)40-29(23)24-11-12-28(45)38-31(24)46/h6-10,15-17,19,24,26,36H,11-14,18H2,1-5H3,(H,35,37,39)(H,38,45,46)/t19-,24?,26-/m1/s1
InChIKeyNRKPOMKHAPECLG-GNYGTAMVSA-N
XLogP4.73
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.20
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea with MolForge

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Related Compounds

3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 177008137
3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265660
3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170677186
2-[6-[[5-chloro-2-[[(3R,4S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 177007922
3-[6-[[(3R,4R)-1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione
CID 176936322
2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 177007954
3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176947872
3-[6-[[1-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170616746
3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione
CID 169265824
3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265827
3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265794
2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 170629864

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea (CID 177008121) is 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea is C[C@@H]1CN(c2ncc(Cl)c(Nc3cccc(N(C)C(=O)N(C)C)c3)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1.
What is the InChIKey of 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea?
The InChIKey is NRKPOMKHAPECLG-GNYGTAMVSA-N. The full InChI is InChI=1S/C33H39ClN10O3/c1-19-18-44(32-35-17-25(34)30(39-32)37-20-7-6-8-22(15-20)42(4)33(47)41(2)3)14-13-26(19)36-21-9-10-23-27(16-21)43(5)40-29(23)24-11-12-28(45)38-31(24)46/h6-10,15-17,19,24,26,36H,11-14,18H2,1-5H3,(H,35,37,39)(H,38,45,46)/t19-,24?,26-/m1/s1.
What are the key properties of 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea?
1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea has a molecular weight of 659.20 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-chloro-2-[(3R,4R)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]phenyl]-1,3,3-trimethylurea is sourced from PubChem (CID 177008121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).