4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H36F3N9O3 — CID 146530195

IUPAC4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2C1(CCCNC(=O)CN2CCOCC2)CCCC1
InChIInChI=1S/C32H36F3N9O3/c33-32(34,35)23-8-13-37-24(18-23)41-30(46)22-6-4-21(5-7-22)27-26-28(36)39-20-40-29(26)44(42-27)31(9-1-2-10-31)11-3-12-38-25(45)19-43-14-16-47-17-15-43/h4-8,13,18,20H,1-3,9-12,14-17,19H2,(H,38,45)(H2,36,39,40)(H,37,41,46)
InChIKeyNNJJAFDQFDZYPY-UHFFFAOYSA-N
MW651.69 g/mol
LogP4.24
Rot. Bonds10

About 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146530195) has the molecular formula C32H36F3N9O3 and a molecular weight of 651.69 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146530195
Molecular FormulaC32H36F3N9O3
Molecular Weight651.69 g/mol
Exact Mass651.29
IUPAC Name4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2C1(CCCNC(=O)CN2CCOCC2)CCCC1
InChIInChI=1S/C32H36F3N9O3/c33-32(34,35)23-8-13-37-24(18-23)41-30(46)22-6-4-21(5-7-22)27-26-28(36)39-20-40-29(26)44(42-27)31(9-1-2-10-31)11-3-12-38-25(45)19-43-14-16-47-17-15-43/h4-8,13,18,20H,1-3,9-12,14-17,19H2,(H,38,45)(H2,36,39,40)(H,37,41,46)
InChIKeyNNJJAFDQFDZYPY-UHFFFAOYSA-N
XLogP4.24
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.69
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146530195) is 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2C1(CCCNC(=O)CN2CCOCC2)CCCC1.
What is the InChIKey of 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NNJJAFDQFDZYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O3/c33-32(34,35)23-8-13-37-24(18-23)41-30(46)22-6-4-21(5-7-22)27-26-28(36)39-20-40-29(26)44(42-27)31(9-1-2-10-31)11-3-12-38-25(45)19-43-14-16-47-17-15-43/h4-8,13,18,20H,1-3,9-12,14-17,19H2,(H,38,45)(H2,36,39,40)(H,37,41,46).
What are the key properties of 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 651.69 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[1-[3-[(2-morpholin-4-ylacetyl)amino]propyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146530195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).