N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

C100H114N26O9 — CID 158021833

IUPACN-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(CCC(=O)N5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1.CCN1CCN(C(=O)CCc2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1.CN1CCN(Cc2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1
InChIInChI=1S/C35H41N9O3.C33H36N8O4.C32H37N9O2/c1-5-42-16-18-43(19-17-42)30(46)15-8-23-6-9-24(10-7-23)32-31-33(36)37-22-38-34(31)44(40-32)27-13-11-25(12-14-27)39-29(45)21-26-20-28(47-41-26)35(2,3)4;1-33(2,3)26-18-24(39-45-26)19-27(42)37-23-9-11-25(12-10-23)41-32-29(31(34)35-20-36-32)30(38-41)22-7-4-21(5-8-22)6-13-28(43)40-14-16-44-17-15-40;1-32(2,3)26-17-24(38-43-26)18-27(42)36-23-9-11-25(12-10-23)41-31-28(30(33)34-20-35-31)29(37-41)22-7-5-21(6-8-22)19-40-15-13-39(4)14-16-40/h6-7,9-14,20,22H,5,8,15-19,21H2,1-4H3,(H,39,45)(H2,36,37,38);4-5,7-12,18,20H,6,13-17,19H2,1-3H3,(H,37,42)(H2,34,35,36);5-12,17,20H,13-16,18-19H2,1-4H3,(H,36,42)(H2,33,34,35)
InChIKeyFGDOGADMFNTXAM-UHFFFAOYSA-N
MW1824.18 g/mol
LogP13.23
Rot. Bonds24

About N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 158021833) has the molecular formula C100H114N26O9 and a molecular weight of 1824.18 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
PubChem CID158021833
Molecular FormulaC100H114N26O9
Molecular Weight1824.18 g/mol
Exact Mass1822.93
IUPAC NameN-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(CCC(=O)N5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1.CCN1CCN(C(=O)CCc2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1.CN1CCN(Cc2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1
InChIInChI=1S/C35H41N9O3.C33H36N8O4.C32H37N9O2/c1-5-42-16-18-43(19-17-42)30(46)15-8-23-6-9-24(10-7-23)32-31-33(36)37-22-38-34(31)44(40-32)27-13-11-25(12-14-27)39-29(45)21-26-20-28(47-41-26)35(2,3)4;1-33(2,3)26-18-24(39-45-26)19-27(42)37-23-9-11-25(12-10-23)41-32-29(31(34)35-20-36-32)30(38-41)22-7-4-21(5-8-22)6-13-28(43)40-14-16-44-17-15-40;1-32(2,3)26-17-24(38-43-26)18-27(42)36-23-9-11-25(12-10-23)41-31-28(30(33)34-20-35-31)29(37-41)22-7-5-21(6-8-22)19-40-15-13-39(4)14-16-40/h6-7,9-14,20,22H,5,8,15-19,21H2,1-4H3,(H,39,45)(H2,36,37,38);4-5,7-12,18,20H,6,13-17,19H2,1-3H3,(H,37,42)(H2,34,35,36);5-12,17,20H,13-16,18-19H2,1-4H3,(H,36,42)(H2,33,34,35)
InChIKeyFGDOGADMFNTXAM-UHFFFAOYSA-N
XLogP13.23
TPSA433.82 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms135
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001824.18
LogP ≤ 513.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 158021833) is N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is CC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(CCC(=O)N5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1.CCN1CCN(C(=O)CCc2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1.CN1CCN(Cc2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1.
What is the InChIKey of N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is FGDOGADMFNTXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N9O3.C33H36N8O4.C32H37N9O2/c1-5-42-16-18-43(19-17-42)30(46)15-8-23-6-9-24(10-7-23)32-31-33(36)37-22-38-34(31)44(40-32)27-13-11-25(12-14-27)39-29(45)21-26-20-28(47-41-26)35(2,3)4;1-33(2,3)26-18-24(39-45-26)19-27(42)37-23-9-11-25(12-10-23)41-32-29(31(34)35-20-36-32)30(38-41)22-7-4-21(5-8-22)6-13-28(43)40-14-16-44-17-15-40;1-32(2,3)26-17-24(38-43-26)18-27(42)36-23-9-11-25(12-10-23)41-31-28(30(33)34-20-35-31)29(37-41)22-7-5-21(6-8-22)19-40-15-13-39(4)14-16-40/h6-7,9-14,20,22H,5,8,15-19,21H2,1-4H3,(H,39,45)(H2,36,37,38);4-5,7-12,18,20H,6,13-17,19H2,1-3H3,(H,37,42)(H2,34,35,36);5-12,17,20H,13-16,18-19H2,1-4H3,(H,36,42)(H2,33,34,35).
What are the key properties of N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?
N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 1824.18 g/mol, XLogP of 13.23, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 158021833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).