1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea

C60H74N18O4 — CID 90835766

IUPAC1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
SMILESCNC(=O)N(c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(NN(C)C)CC4)c3n2)cc1)N(C(=O)Nc1cccnc1)c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(N5CCCC5)CC4)c3n2)cc1
InChIInChI=1S/C60H74N18O4/c1-61-59(79)77(45-14-8-38(9-15-45)53-66-55(73-34-47-24-25-48(35-73)81-47)51-32-63-75(57(51)68-53)43-18-12-40(13-19-43)70-71(2)3)78(60(80)65-41-7-6-28-62-31-41)46-16-10-39(11-17-46)54-67-56(74-36-49-26-27-50(37-74)82-49)52-33-64-76(58(52)69-54)44-22-20-42(21-23-44)72-29-4-5-30-72/h6-11,14-17,28,31-33,40,42-44,47-50,70H,4-5,12-13,18-27,29-30,34-37H2,1-3H3,(H,61,79)(H,65,80)
InChIKeyPDDGYESLQSGXEV-UHFFFAOYSA-N
MW1111.37 g/mol
LogP8.36
Rot. Bonds12

About 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 90835766) has the molecular formula C60H74N18O4 and a molecular weight of 1111.37 g/mol. Its IUPAC name is 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID90835766
Molecular FormulaC60H74N18O4
Molecular Weight1111.37 g/mol
Exact Mass1110.61
IUPAC Name1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
SMILESCNC(=O)N(c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(NN(C)C)CC4)c3n2)cc1)N(C(=O)Nc1cccnc1)c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(N5CCCC5)CC4)c3n2)cc1
InChIInChI=1S/C60H74N18O4/c1-61-59(79)77(45-14-8-38(9-15-45)53-66-55(73-34-47-24-25-48(35-73)81-47)51-32-63-75(57(51)68-53)43-18-12-40(13-19-43)70-71(2)3)78(60(80)65-41-7-6-28-62-31-41)46-16-10-39(11-17-46)54-67-56(74-36-49-26-27-50(37-74)82-49)52-33-64-76(58(52)69-54)44-22-20-42(21-23-44)72-29-4-5-30-72/h6-11,14-17,28,31-33,40,42-44,47-50,70H,4-5,12-13,18-27,29-30,34-37H2,1-3H3,(H,61,79)(H,65,80)
InChIKeyPDDGYESLQSGXEV-UHFFFAOYSA-N
XLogP8.36
TPSA208.22 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.37
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea with MolForge

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Related Compounds

methyl 4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 25261555
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-methylurea
CID 25262174
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 25262783
methyl 4-(4-(2-methylmorpholino)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605791
methyl 4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 45482923
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)phenyl)urea
CID 45488033
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)urea
CID 45488057
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(6-(methylamino)pyridin-3-yl)urea
CID 45488066
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(6-morpholinopyridin-3-yl)urea
CID 45488070
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea
CID 45488077
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 46232804
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2-(dimethylamino)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 45488056

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea (CID 90835766) is 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea is CNC(=O)N(c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(NN(C)C)CC4)c3n2)cc1)N(C(=O)Nc1cccnc1)c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(N5CCCC5)CC4)c3n2)cc1.
What is the InChIKey of 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is PDDGYESLQSGXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N18O4/c1-61-59(79)77(45-14-8-38(9-15-45)53-66-55(73-34-47-24-25-48(35-73)81-47)51-32-63-75(57(51)68-53)43-18-12-40(13-19-43)70-71(2)3)78(60(80)65-41-7-6-28-62-31-41)46-16-10-39(11-17-46)54-67-56(74-36-49-26-27-50(37-74)82-49)52-33-64-76(58(52)69-54)44-22-20-42(21-23-44)72-29-4-5-30-72/h6-11,14-17,28,31-33,40,42-44,47-50,70H,4-5,12-13,18-27,29-30,34-37H2,1-3H3,(H,61,79)(H,65,80).
What are the key properties of 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 1111.37 g/mol, XLogP of 8.36, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(2,2-dimethylhydrazinyl)cyclohexyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrrolidin-1-ylcyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 90835766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).