(E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide

C96H105ClN22O7 — CID 159094848

IUPAC(E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide
SMILESC/C(=C/C(C)(C)C)C(=O)N1CCC(n2nc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)CC1.COc1cc(-c2nn(C3CCN(C(=O)/C(C#N)=C/C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccc(C)c(Cl)c1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C32H34ClN7O3.C32H34N8O2.C32H37N7O2/c1-19-6-8-23(15-24(19)33)43-25-9-7-20(14-26(25)42-5)28-27-29(35)36-18-37-30(27)40(38-28)22-10-12-39(13-11-22)31(41)21(17-34)16-32(2,3)4;1-20-8-10-22(11-9-20)30(41)37-23-14-12-21(13-15-23)27-26-28(33)35-19-36-29(26)40(38-27)24-7-6-16-39(18-24)31(42)25(34-5)17-32(2,3)4;1-20-6-8-23(9-7-20)30(40)36-24-12-10-22(11-13-24)27-26-28(33)34-19-35-29(26)39(37-27)25-14-16-38(17-15-25)31(41)21(2)18-32(3,4)5/h6-9,14-16,18,22H,10-13H2,1-5H3,(H2,35,36,37);8-15,17,19,24H,6-7,16,18H2,1-4H3,(H,37,41)(H2,33,35,36);6-13,18-19,25H,14-17H2,1-5H3,(H,36,40)(H2,33,34,35)/b21-16+;25-17-;21-18-/t;24-;/m.1./s1
InChIKeyKCNPLLPTUXXFFB-ALTQNORISA-N
MW1714.50 g/mol
LogP17.94
Rot. Bonds16

About (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide

(E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide (PubChem CID 159094848) has the molecular formula C96H105ClN22O7 and a molecular weight of 1714.50 g/mol. Its IUPAC name is (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name(E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide
PubChem CID159094848
Molecular FormulaC96H105ClN22O7
Molecular Weight1714.50 g/mol
Exact Mass1712.82
IUPAC Name(E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide
SMILESC/C(=C/C(C)(C)C)C(=O)N1CCC(n2nc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)CC1.COc1cc(-c2nn(C3CCN(C(=O)/C(C#N)=C/C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccc(C)c(Cl)c1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C32H34ClN7O3.C32H34N8O2.C32H37N7O2/c1-19-6-8-23(15-24(19)33)43-25-9-7-20(14-26(25)42-5)28-27-29(35)36-18-37-30(27)40(38-28)22-10-12-39(13-11-22)31(41)21(17-34)16-32(2,3)4;1-20-8-10-22(11-9-20)30(41)37-23-14-12-21(13-15-23)27-26-28(33)35-19-36-29(26)40(38-27)24-7-6-16-39(18-24)31(42)25(34-5)17-32(2,3)4;1-20-6-8-23(9-7-20)30(40)36-24-12-10-22(11-13-24)27-26-28(33)34-19-35-29(26)39(37-27)25-14-16-38(17-15-25)31(41)21(2)18-32(3,4)5/h6-9,14-16,18,22H,10-13H2,1-5H3,(H2,35,36,37);8-15,17,19,24H,6-7,16,18H2,1-4H3,(H,37,41)(H2,33,35,36);6-13,18-19,25H,14-17H2,1-5H3,(H,36,40)(H2,33,34,35)/b21-16+;25-17-;21-18-/t;24-;/m.1./s1
InChIKeyKCNPLLPTUXXFFB-ALTQNORISA-N
XLogP17.94
TPSA374.60 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001714.50
LogP ≤ 517.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide?
The IUPAC name of (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide (CID 159094848) is (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide is C/C(=C/C(C)(C)C)C(=O)N1CCC(n2nc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)CC1.COc1cc(-c2nn(C3CCN(C(=O)/C(C#N)=C/C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccc(C)c(Cl)c1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide?
The InChIKey is KCNPLLPTUXXFFB-ALTQNORISA-N. The full InChI is InChI=1S/C32H34ClN7O3.C32H34N8O2.C32H37N7O2/c1-19-6-8-23(15-24(19)33)43-25-9-7-20(14-26(25)42-5)28-27-29(35)36-18-37-30(27)40(38-28)22-10-12-39(13-11-22)31(41)21(17-34)16-32(2,3)4;1-20-8-10-22(11-9-20)30(41)37-23-14-12-21(13-15-23)27-26-28(33)35-19-36-29(26)40(38-27)24-7-6-16-39(18-24)31(42)25(34-5)17-32(2,3)4;1-20-6-8-23(9-7-20)30(40)36-24-12-10-22(11-13-24)27-26-28(33)34-19-35-29(26)39(37-27)25-14-16-38(17-15-25)31(41)21(2)18-32(3,4)5/h6-9,14-16,18,22H,10-13H2,1-5H3,(H2,35,36,37);8-15,17,19,24H,6-7,16,18H2,1-4H3,(H,37,41)(H2,33,35,36);6-13,18-19,25H,14-17H2,1-5H3,(H,36,40)(H2,33,34,35)/b21-16+;25-17-;21-18-/t;24-;/m.1./s1.
What are the key properties of (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide?
(E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide has a molecular weight of 1714.50 g/mol, XLogP of 17.94, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;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-methylbenzamide;N-[4-[4-amino-1-[1-[(Z)-2,4,4-trimethylpent-2-enoyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 159094848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).