[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate

C59H68N14O8 — CID 90968417

IUPAC[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate
SMILESCOC1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(OC(=O)N(CCO)N(C(=O)Nc5ccncc5)c5ccc(-c6nc(N7CC8CCC(C7)O8)c7cnn(C8CCC9(CCCO9)CC8)c7n6)cc5)cc4)nc32)CC1
InChIInChI=1S/C59H68N14O8/c1-77-43-13-9-40(10-14-43)71-55-49(31-61-71)53(68-33-45-15-16-46(34-68)79-45)65-52(67-55)38-5-11-44(12-6-38)81-58(76)70(28-29-74)73(57(75)63-39-21-26-60-27-22-39)42-7-3-37(4-8-42)51-64-54(69-35-47-17-18-48(36-69)80-47)50-32-62-72(56(50)66-51)41-19-24-59(25-20-41)23-2-30-78-59/h3-8,11-12,21-22,26-27,31-32,40-41,43,45-48,74H,2,9-10,13-20,23-25,28-30,33-36H2,1H3,(H,60,63,75)
InChIKeyMILBFPNIXFJPJL-UHFFFAOYSA-N
MW1101.28 g/mol
LogP8.67
Rot. Bonds12

About [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate

[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate (PubChem CID 90968417) has the molecular formula C59H68N14O8 and a molecular weight of 1101.28 g/mol. Its IUPAC name is [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate.

Molecular Properties

Compound Name[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate
PubChem CID90968417
Molecular FormulaC59H68N14O8
Molecular Weight1101.28 g/mol
Exact Mass1100.53
IUPAC Name[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate
SMILESCOC1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(OC(=O)N(CCO)N(C(=O)Nc5ccncc5)c5ccc(-c6nc(N7CC8CCC(C7)O8)c7cnn(C8CCC9(CCCO9)CC8)c7n6)cc5)cc4)nc32)CC1
InChIInChI=1S/C59H68N14O8/c1-77-43-13-9-40(10-14-43)71-55-49(31-61-71)53(68-33-45-15-16-46(34-68)79-45)65-52(67-55)38-5-11-44(12-6-38)81-58(76)70(28-29-74)73(57(75)63-39-21-26-60-27-22-39)42-7-3-37(4-8-42)51-64-54(69-35-47-17-18-48(36-69)80-47)50-32-62-72(56(50)66-51)41-19-24-59(25-20-41)23-2-30-78-59/h3-8,11-12,21-22,26-27,31-32,40-41,43,45-48,74H,2,9-10,13-20,23-25,28-30,33-36H2,1H3,(H,60,63,75)
InChIKeyMILBFPNIXFJPJL-UHFFFAOYSA-N
XLogP8.67
TPSA225.60 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.28
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate with MolForge

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Related Compounds

1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 90738642
[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]carbamate
CID 90960614
3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 91276859
[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate
CID 91297868
[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[methyl-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]carbamate
CID 91565487
Methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 57424629
[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate
CID 91211965
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine
CID 157356528
tert-butyl 4-[6-[4-(methoxycarbonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 158366542
3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1,1-dimethylurea;1-[3-[4-(3-aminopropylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate;methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
CID 158462674
1-[3-[4-(2-aminoethylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-methylurea;1-amino-3-[3-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propan-2-ol;(2S)-1-amino-3-[3-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propan-2-ol;1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-methylurea;methyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;sulfane
CID 158539760
tert-butyl N-[4-[2-(2-cyclopropylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(2-cyclopropylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-N-methylcarbamate;5-[4-(cyclopropylmethoxy)phenyl]-2-(2-cyclopropylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyridine;2-(2-cyclopropylprop-2-enyl)-5-(4-pyrazol-1-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridine;4-[2-(2-cyclopropylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-methylaniline
CID 159362909

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate?
The IUPAC name of [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate (CID 90968417) is [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate.
What is the SMILES notation for [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate?
The canonical SMILES for [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate is COC1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(OC(=O)N(CCO)N(C(=O)Nc5ccncc5)c5ccc(-c6nc(N7CC8CCC(C7)O8)c7cnn(C8CCC9(CCCO9)CC8)c7n6)cc5)cc4)nc32)CC1.
What is the InChIKey of [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate?
The InChIKey is MILBFPNIXFJPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68N14O8/c1-77-43-13-9-40(10-14-43)71-55-49(31-61-71)53(68-33-45-15-16-46(34-68)79-45)65-52(67-55)38-5-11-44(12-6-38)81-58(76)70(28-29-74)73(57(75)63-39-21-26-60-27-22-39)42-7-3-37(4-8-42)51-64-54(69-35-47-17-18-48(36-69)80-47)50-32-62-72(56(50)66-51)41-19-24-59(25-20-41)23-2-30-78-59/h3-8,11-12,21-22,26-27,31-32,40-41,43,45-48,74H,2,9-10,13-20,23-25,28-30,33-36H2,1H3,(H,60,63,75).
What are the key properties of [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate?
[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate has a molecular weight of 1101.28 g/mol, XLogP of 8.67, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)-N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-oxaspiro[4.5]decan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylcarbamoyl)anilino]carbamate is sourced from PubChem (CID 90968417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).