1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C57H65N19O5 — CID 158865900

IUPAC1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILES[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)NC4CC4)cc3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H32N10O3.C28H33N9O2/c1-17-13-22(37-42-17)35-28(41)34-19-10-8-18(9-11-19)24-23-25(30)32-16-33-26(23)39(36-24)20-7-6-12-38(15-20)27(40)21(31-5)14-29(2,3)4;1-28(2,3)14-21(30-4)26(38)36-13-5-6-20(15-36)37-25-22(24(29)31-16-32-25)23(35-37)17-7-9-18(10-8-17)33-27(39)34-19-11-12-19/h8-11,13-14,16,20H,6-7,12,15H2,1-4H3,(H2,30,32,33)(H2,34,35,37,41);7-10,14,16,19-20H,5-6,11-13,15H2,1-3H3,(H2,29,31,32)(H2,33,34,39)/b2*21-14-/t2*20-/m11/s1
InChIKeyJBFOKRUHBBSHTN-VKKNDNRCSA-N
MW1096.27 g/mol
LogP9.40
Rot. Bonds10

About 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 158865900) has the molecular formula C57H65N19O5 and a molecular weight of 1096.27 g/mol. Its IUPAC name is 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID158865900
Molecular FormulaC57H65N19O5
Molecular Weight1096.27 g/mol
Exact Mass1095.54
IUPAC Name1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILES[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)NC4CC4)cc3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H32N10O3.C28H33N9O2/c1-17-13-22(37-42-17)35-28(41)34-19-10-8-18(9-11-19)24-23-25(30)32-16-33-26(23)39(36-24)20-7-6-12-38(15-20)27(40)21(31-5)14-29(2,3)4;1-28(2,3)14-21(30-4)26(38)36-13-5-6-20(15-36)37-25-22(24(29)31-16-32-25)23(35-37)17-7-9-18(10-8-17)33-27(39)34-19-11-12-19/h8-11,13-14,16,20H,6-7,12,15H2,1-4H3,(H2,30,32,33)(H2,34,35,37,41);7-10,14,16,19-20H,5-6,11-13,15H2,1-3H3,(H2,29,31,32)(H2,33,34,39)/b2*21-14-/t2*20-/m11/s1
InChIKeyJBFOKRUHBBSHTN-VKKNDNRCSA-N
XLogP9.40
TPSA296.87 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001096.27
LogP ≤ 59.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea with MolForge

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Related Compounds

1-[4-[4-Amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204259
1-[4-[4-Amino-3-[4-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204268
1-[4-[4-Amino-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204288
1-[4-[4-Amino-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204389
1-[4-[4-Amino-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204394
1-[4-[4-Amino-3-[4-(1-ethylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 137652762
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(1-(isoxazol-5-ylmethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo [1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538847
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
CID 10143508
1-[4-(4-Amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
CID 156216220
1-[4-(6-Tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 159538796
1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;N-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 161876335
1-[4-(4-Amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]urea
CID 162386225

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 158865900) is 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is [C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)NC4CC4)cc3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is JBFOKRUHBBSHTN-VKKNDNRCSA-N. The full InChI is InChI=1S/C29H32N10O3.C28H33N9O2/c1-17-13-22(37-42-17)35-28(41)34-19-10-8-18(9-11-19)24-23-25(30)32-16-33-26(23)39(36-24)20-7-6-12-38(15-20)27(40)21(31-5)14-29(2,3)4;1-28(2,3)14-21(30-4)26(38)36-13-5-6-20(15-36)37-25-22(24(29)31-16-32-25)23(35-37)17-7-9-18(10-8-17)33-27(39)34-19-11-12-19/h8-11,13-14,16,20H,6-7,12,15H2,1-4H3,(H2,30,32,33)(H2,34,35,37,41);7-10,14,16,19-20H,5-6,11-13,15H2,1-3H3,(H2,29,31,32)(H2,33,34,39)/b2*21-14-/t2*20-/m11/s1.
What are the key properties of 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 1096.27 g/mol, XLogP of 9.40, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-cyclopropylurea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 158865900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).