1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine

C71H79N19OS — CID 123736010

About 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 123736010) has the molecular formula C71H79N19OS and a molecular weight of 1246.61 g/mol. Its IUPAC name is 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 123736010
• Molecular Formula: C71H79N19OS
• Molecular Weight: 1246.61 g/mol
• Exact Mass: 1245.64
• IUPAC Name: 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: CN=C=C1C(c2ccc(C3CC(N)CCC3Cn3nc(-c4ccccc4)c4cnc(NCc5cccs5)nc43)cc2)=NN(CC2CCC(N)CC2c2ccc(-c3nn(CC4CCC(N)CC4)c4nc(NCc5cccnc5)ncc34)cc2)C1=NCNCc1ccco1
• InChI: InChI=1S/C71H79N19OS/c1-75-38-61-65(50-19-15-48(16-20-50)60-33-56(74)28-24-53(60)43-90-69-62(64(87-90)49-9-3-2-4-10-49)39-81-71(84-69)79-37-58-12-7-31-92-58)86-89(67(61)82-44-77-36-57-11-6-30-91-57)42-52-23-27-55(73)32-59(52)47-17-21-51(22-18-47)66-63-40-80-70(78-35-46-8-5-29-76-34-46)83-68(63)88(85-66)41-45-13-25-54(72)26-14-45/h2-12,15-22,29-31,34,39-40,45,52-56,59-60,77H,13-14,23-28,32-33,35-37,41-44,72-74H2,1H3,(H,78,80,83)(H,79,81,84)
• InChIKey: REYZQRXPPBOLNQ-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 267.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.61
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 123736010) is 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine is CN=C=C1C(c2ccc(C3CC(N)CCC3Cn3nc(-c4ccccc4)c4cnc(NCc5cccs5)nc43)cc2)=NN(CC2CCC(N)CC2c2ccc(-c3nn(CC4CCC(N)CC4)c4nc(NCc5cccnc5)ncc34)cc2)C1=NCNCc1ccco1.

What is the InChIKey of 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is REYZQRXPPBOLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H79N19OS/c1-75-38-61-65(50-19-15-48(16-20-50)60-33-56(74)28-24-53(60)43-90-69-62(64(87-90)49-9-3-2-4-10-49)39-81-71(84-69)79-37-58-12-7-31-92-58)86-89(67(61)82-44-77-36-57-11-6-30-91-57)42-52-23-27-55(73)32-59(52)47-17-21-51(22-18-47)66-63-40-80-70(78-35-46-8-5-29-76-34-46)83-68(63)88(85-66)41-45-13-25-54(72)26-14-45/h2-12,15-22,29-31,34,39-40,45,52-56,59-60,77H,13-14,23-28,32-33,35-37,41-44,72-74H2,1H3,(H,78,80,83)(H,79,81,84).

What are the key properties of 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine?

1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 1246.61 g/mol, XLogP of 11.31, 21 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-amino-2-[4-[1-[[4-amino-2-[4-[1-[(4-aminocyclohexyl)methyl]-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]cyclohexyl]methyl]-5-[(furan-2-ylmethylamino)methylimino]-4-(methyliminomethylidene)pyrazol-3-yl]phenyl]cyclohexyl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 123736010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).