1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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

C59H67F3N16O5 — CID 91553980

IUPAC1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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
SMILESCOC1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(N(C(=O)Nc5ccc(N6CCN(C)CC6)cc5)N(C(=O)Nc5ccc(-c6nc(N7CC8CCC(C7)O8)c7cnn(CC(F)(F)F)c7n6)cc5)C5CC5)cc4)nc32)CC1
InChIInChI=1S/C59H67F3N16O5/c1-71-25-27-72(28-26-71)40-13-9-39(10-14-40)66-58(80)77(42-11-5-37(6-12-42)52-68-54(74-33-47-23-24-48(34-74)83-47)50-30-64-76(56(50)70-52)41-17-19-44(81-2)20-18-41)78(43-15-16-43)57(79)65-38-7-3-36(4-8-38)51-67-53(73-31-45-21-22-46(32-73)82-45)49-29-63-75(55(49)69-51)35-59(60,61)62/h3-14,29-30,41,43-48H,15-28,31-35H2,1-2H3,(H,65,79)(H,66,80)
InChIKeyFSQQALWHGAZOLO-UHFFFAOYSA-N
MW1137.29 g/mol
LogP9.13
Rot. Bonds12

About 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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

1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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 (PubChem CID 91553980) has the molecular formula C59H67F3N16O5 and a molecular weight of 1137.29 g/mol. Its IUPAC name is 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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.

Molecular Properties

Compound Name1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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
PubChem CID91553980
Molecular FormulaC59H67F3N16O5
Molecular Weight1137.29 g/mol
Exact Mass1136.54
IUPAC Name1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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
SMILESCOC1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(N(C(=O)Nc5ccc(N6CCN(C)CC6)cc5)N(C(=O)Nc5ccc(-c6nc(N7CC8CCC(C7)O8)c7cnn(CC(F)(F)F)c7n6)cc5)C5CC5)cc4)nc32)CC1
InChIInChI=1S/C59H67F3N16O5/c1-71-25-27-72(28-26-71)40-13-9-39(10-14-40)66-58(80)77(42-11-5-37(6-12-42)52-68-54(74-33-47-23-24-48(34-74)83-47)50-30-64-76(56(50)70-52)41-17-19-44(81-2)20-18-41)78(43-15-16-43)57(79)65-38-7-3-36(4-8-38)51-67-53(73-31-45-21-22-46(32-73)82-45)49-29-63-75(55(49)69-51)35-59(60,61)62/h3-14,29-30,41,43-48H,15-28,31-35H2,1-2H3,(H,65,79)(H,66,80)
InChIKeyFSQQALWHGAZOLO-UHFFFAOYSA-N
XLogP9.13
TPSA192.53 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.29
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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 with MolForge

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Related Compounds

methyl 4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(4-(3-cyclopropylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 25261554
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-(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-(4-morpholinophenyl)urea
CID 45488061
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
Urea, N-[4-(4-methyl-1-piperazinyl)phenyl]-N'-[4-[4-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-
CID 45488079
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(4-(piperazin-1-yl)phenyl)urea
CID 45488080
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-((2-(dimethylamino)ethyl)(methyl)amino)phenyl)urea
CID 45488082
cis-1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-methoxycyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-methylurea
CID 46232682

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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?
The IUPAC name of 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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 91553980) is 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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.
What is the SMILES notation for 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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?
The canonical SMILES for 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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 is COC1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(N(C(=O)Nc5ccc(N6CCN(C)CC6)cc5)N(C(=O)Nc5ccc(-c6nc(N7CC8CCC(C7)O8)c7cnn(CC(F)(F)F)c7n6)cc5)C5CC5)cc4)nc32)CC1.
What is the InChIKey of 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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?
The InChIKey is FSQQALWHGAZOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H67F3N16O5/c1-71-25-27-72(28-26-71)40-13-9-39(10-14-40)66-58(80)77(42-11-5-37(6-12-42)52-68-54(74-33-47-23-24-48(34-74)83-47)50-30-64-76(56(50)70-52)41-17-19-44(81-2)20-18-41)78(43-15-16-43)57(79)65-38-7-3-36(4-8-38)51-67-53(73-31-45-21-22-46(32-73)82-45)49-29-63-75(55(49)69-51)35-59(60,61)62/h3-14,29-30,41,43-48H,15-28,31-35H2,1-2H3,(H,65,79)(H,66,80).
What are the key properties of 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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?
1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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 has a molecular weight of 1137.29 g/mol, XLogP of 9.13, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]anilino]-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 is sourced from PubChem (CID 91553980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).