1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea

C43H50N12O6S — CID 178077434

IUPAC1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea
SMILESCC[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)NC3CCN(c4ncc(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)s4)CC3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C43H50N12O6S/c1-4-26(23-56)48-34-18-35(55-38(51-34)31(22-47-55)24(2)3)45-19-25-8-10-27(11-9-25)49-42(61)50-28-14-16-53(17-15-28)43-46-21-29(62-43)20-44-32-7-5-6-30-37(32)41(60)54(40(30)59)33-12-13-36(57)52-39(33)58/h5-11,18,21-22,24,26,28,33,44-45,56H,4,12-17,19-20,23H2,1-3H3,(H,48,51)(H2,49,50,61)(H,52,57,58)/t26-,33?/m0/s1
InChIKeyWZVWVBSNVOPURQ-AYTRYJACSA-N
MW863.02 g/mol
LogP4.91
Rot. Bonds15

About 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea

1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea (PubChem CID 178077434) has the molecular formula C43H50N12O6S and a molecular weight of 863.02 g/mol. Its IUPAC name is 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea
PubChem CID178077434
Molecular FormulaC43H50N12O6S
Molecular Weight863.02 g/mol
Exact Mass862.37
IUPAC Name1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea
SMILESCC[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)NC3CCN(c4ncc(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)s4)CC3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C43H50N12O6S/c1-4-26(23-56)48-34-18-35(55-38(51-34)31(22-47-55)24(2)3)45-19-25-8-10-27(11-9-25)49-42(61)50-28-14-16-53(17-15-28)43-46-21-29(62-43)20-44-32-7-5-6-30-37(32)41(60)54(40(30)59)33-12-13-36(57)52-39(33)58/h5-11,18,21-22,24,26,28,33,44-45,56H,4,12-17,19-20,23H2,1-3H3,(H,48,51)(H2,49,50,61)(H,52,57,58)/t26-,33?/m0/s1
InChIKeyWZVWVBSNVOPURQ-AYTRYJACSA-N
XLogP4.91
TPSA227.32 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.02
LogP ≤ 54.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea?
The IUPAC name of 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea (CID 178077434) is 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea.
What is the SMILES notation for 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea?
The canonical SMILES for 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea is CC[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)NC3CCN(c4ncc(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)s4)CC3)cc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea?
The InChIKey is WZVWVBSNVOPURQ-AYTRYJACSA-N. The full InChI is InChI=1S/C43H50N12O6S/c1-4-26(23-56)48-34-18-35(55-38(51-34)31(22-47-55)24(2)3)45-19-25-8-10-27(11-9-25)49-42(61)50-28-14-16-53(17-15-28)43-46-21-29(62-43)20-44-32-7-5-6-30-37(32)41(60)54(40(30)59)33-12-13-36(57)52-39(33)58/h5-11,18,21-22,24,26,28,33,44-45,56H,4,12-17,19-20,23H2,1-3H3,(H,48,51)(H2,49,50,61)(H,52,57,58)/t26-,33?/m0/s1.
What are the key properties of 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea?
1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea has a molecular weight of 863.02 g/mol, XLogP of 4.91, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-1,3-thiazol-2-yl]piperidin-4-yl]-3-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]urea is sourced from PubChem (CID 178077434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).