1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea

C59H63F3N18O4 — CID 91273079

About 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea (PubChem CID 91273079) has the molecular formula C59H63F3N18O4 and a molecular weight of 1145.27 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea
• PubChem CID: 91273079
• Molecular Formula: C59H63F3N18O4
• Molecular Weight: 1145.27 g/mol
• Exact Mass: 1144.52
• IUPAC Name: 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea
• SMILES: CCn1nc(N2CCCC2)c2c(N3CC4CCC(C3)O4)nc(-c3ccc(N(C(=O)Nc4cccnc4)N(C(=O)Nc4ccc(-c5nc(N6CC7CC6CO7)c6cnn(CC(F)(F)F)c6n5)cc4)c4ccc(N5CCN(C)CC5)cc4)cc3)nc21
• InChI: InChI=1S/C59H63F3N18O4/c1-3-77-55-49(56(71-77)74-23-4-5-24-74)54(75-32-45-20-21-46(33-75)84-45)69-51(70-55)38-10-14-42(15-11-38)79(58(82)66-40-7-6-22-63-30-40)80(43-18-16-41(17-19-43)73-27-25-72(2)26-28-73)57(81)65-39-12-8-37(9-13-39)50-67-52(76-34-47-29-44(76)35-83-47)48-31-64-78(53(48)68-50)36-59(60,61)62/h6-19,22,30-31,44-47H,3-5,20-21,23-29,32-36H2,1-2H3,(H,65,81)(H,66,82)
• InChIKey: SBZJKAAMBUIDSK-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 199.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.27
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea?

The IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea (CID 91273079) is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea is CCn1nc(N2CCCC2)c2c(N3CC4CCC(C3)O4)nc(-c3ccc(N(C(=O)Nc4cccnc4)N(C(=O)Nc4ccc(-c5nc(N6CC7CC6CO7)c6cnn(CC(F)(F)F)c6n5)cc4)c4ccc(N5CCN(C)CC5)cc4)cc3)nc21.

What is the InChIKey of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea?

The InChIKey is SBZJKAAMBUIDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63F3N18O4/c1-3-77-55-49(56(71-77)74-23-4-5-24-74)54(75-32-45-20-21-46(33-75)84-45)69-51(70-55)38-10-14-42(15-11-38)79(58(82)66-40-7-6-22-63-30-40)80(43-18-16-41(17-19-43)73-27-25-72(2)26-28-73)57(81)65-39-12-8-37(9-13-39)50-67-52(76-34-47-29-44(76)35-83-47)48-31-64-78(53(48)68-50)36-59(60,61)62/h6-19,22,30-31,44-47H,3-5,20-21,23-29,32-36H2,1-2H3,(H,65,81)(H,66,82).

What are the key properties of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea?

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea has a molecular weight of 1145.27 g/mol, XLogP of 8.67, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea is sourced from PubChem (CID 91273079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).