1-[4-(4-methylpiperazin-1-yl)phenyl]-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

C31H34F3N9O2 — CID 45488079

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-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
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIInChI=1S/C31H34F3N9O2/c1-40-12-14-41(15-13-40)23-8-6-22(7-9-23)37-30(44)36-21-4-2-20(3-5-21)27-38-28(42-17-24-10-11-25(18-42)45-24)26-16-35-43(29(26)39-27)19-31(32,33)34/h2-9,16,24-25H,10-15,17-19H2,1H3,(H2,36,37,44)
InChIKeyIZEKUGZAKDZVTI-UHFFFAOYSA-N
MW621.67 g/mol
LogP4.82
Rot. Bonds6

About 1-[4-(4-methylpiperazin-1-yl)phenyl]-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-[4-(4-methylpiperazin-1-yl)phenyl]-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 45488079) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-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-[4-(4-methylpiperazin-1-yl)phenyl]-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 CID45488079
Molecular FormulaC31H34F3N9O2
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-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
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIInChI=1S/C31H34F3N9O2/c1-40-12-14-41(15-13-40)23-8-6-22(7-9-23)37-30(44)36-21-4-2-20(3-5-21)27-38-28(42-17-24-10-11-25(18-42)45-24)26-16-35-43(29(26)39-27)19-31(32,33)34/h2-9,16,24-25H,10-15,17-19H2,1H3,(H2,36,37,44)
InChIKeyIZEKUGZAKDZVTI-UHFFFAOYSA-N
XLogP4.82
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.67
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-(4-methylpiperazin-1-yl)phenyl]-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

1-(4-(1-(1,4-Dioxaspiro(4.5)decan-8-yl)-4-(8-oxa-3-azabicyclo(3.2.1)octan-3-yl)pyrazolo(3,4-d)pyrimidin-6-yl)phenyl)-3-methylurea
CID 25260757
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Pyrazolo pyrimidine, 27
CID 44233641
Wye-687
CID 25229450
Wye-354
CID 44219749

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-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-[4-(4-methylpiperazin-1-yl)phenyl]-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 45488079) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-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-[4-(4-methylpiperazin-1-yl)phenyl]-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-[4-(4-methylpiperazin-1-yl)phenyl]-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 CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-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 IZEKUGZAKDZVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2/c1-40-12-14-41(15-13-40)23-8-6-22(7-9-23)37-30(44)36-21-4-2-20(3-5-21)27-38-28(42-17-24-10-11-25(18-42)45-24)26-16-35-43(29(26)39-27)19-31(32,33)34/h2-9,16,24-25H,10-15,17-19H2,1H3,(H2,36,37,44).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-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-[4-(4-methylpiperazin-1-yl)phenyl]-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 621.67 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-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 45488079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).