4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide

C35H41FN12O — CID 77447995

IUPAC4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide
SMILESCCN/C(=N\CCCN(C)C)n1ncc(C(=O)N2C3CCC2CC(c2cc(N)n4ncc(-c5ccc(-c6ccccc6F)nc5)c4n2)C3)n1
InChIInChI=1S/C35H41FN12O/c1-4-38-35(39-14-7-15-45(2)3)48-42-21-31(44-48)34(49)46-24-11-12-25(46)17-23(16-24)30-18-32(37)47-33(43-30)27(20-41-47)22-10-13-29(40-19-22)26-8-5-6-9-28(26)36/h5-6,8-10,13,18-21,23-25H,4,7,11-12,14-17,37H2,1-3H3,(H,38,39)
InChIKeyNKBVBPLQGSRDSX-UHFFFAOYSA-N
MW664.79 g/mol
LogP4.09
Rot. Bonds9

About 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide

4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide (PubChem CID 77447995) has the molecular formula C35H41FN12O and a molecular weight of 664.79 g/mol. Its IUPAC name is 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide.

Molecular Properties

Compound Name4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide
PubChem CID77447995
Molecular FormulaC35H41FN12O
Molecular Weight664.79 g/mol
Exact Mass664.35
IUPAC Name4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide
SMILESCCN/C(=N\CCCN(C)C)n1ncc(C(=O)N2C3CCC2CC(c2cc(N)n4ncc(-c5ccc(-c6ccccc6F)nc5)c4n2)C3)n1
InChIInChI=1S/C35H41FN12O/c1-4-38-35(39-14-7-15-45(2)3)48-42-21-31(44-48)34(49)46-24-11-12-25(46)17-23(16-24)30-18-32(37)47-33(43-30)27(20-41-47)22-10-13-29(40-19-22)26-8-5-6-9-28(26)36/h5-6,8-10,13,18-21,23-25H,4,7,11-12,14-17,37H2,1-3H3,(H,38,39)
InChIKeyNKBVBPLQGSRDSX-UHFFFAOYSA-N
XLogP4.09
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide?
The IUPAC name of 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide (CID 77447995) is 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide.
What is the SMILES notation for 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide?
The canonical SMILES for 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide is CCN/C(=N\CCCN(C)C)n1ncc(C(=O)N2C3CCC2CC(c2cc(N)n4ncc(-c5ccc(-c6ccccc6F)nc5)c4n2)C3)n1.
What is the InChIKey of 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide?
The InChIKey is NKBVBPLQGSRDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN12O/c1-4-38-35(39-14-7-15-45(2)3)48-42-21-31(44-48)34(49)46-24-11-12-25(46)17-23(16-24)30-18-32(37)47-33(43-30)27(20-41-47)22-10-13-29(40-19-22)26-8-5-6-9-28(26)36/h5-6,8-10,13,18-21,23-25H,4,7,11-12,14-17,37H2,1-3H3,(H,38,39).
What are the key properties of 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide?
4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide has a molecular weight of 664.79 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide is sourced from PubChem (CID 77447995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).