2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol

C28H36FN7O — CID 59534275

IUPAC2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(NC(CO)CCCCCCc3ncccn3)nc12
InChIInChI=1S/C28H36FN7O/c1-20(2)23-18-33-36-27(32-17-21-10-7-8-12-24(21)29)16-26(35-28(23)36)34-22(19-37)11-5-3-4-6-13-25-30-14-9-15-31-25/h7-10,12,14-16,18,20,22,32,37H,3-6,11,13,17,19H2,1-2H3,(H,34,35)
InChIKeyVYBUJZLVVBWHSF-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.36
Rot. Bonds14

About 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol

2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol (PubChem CID 59534275) has the molecular formula C28H36FN7O and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol.

Molecular Properties

Compound Name2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol
PubChem CID59534275
Molecular FormulaC28H36FN7O
Molecular Weight505.64 g/mol
Exact Mass505.30
IUPAC Name2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(NC(CO)CCCCCCc3ncccn3)nc12
InChIInChI=1S/C28H36FN7O/c1-20(2)23-18-33-36-27(32-17-21-10-7-8-12-24(21)29)16-26(35-28(23)36)34-22(19-37)11-5-3-4-6-13-25-30-14-9-15-31-25/h7-10,12,14-16,18,20,22,32,37H,3-6,11,13,17,19H2,1-2H3,(H,34,35)
InChIKeyVYBUJZLVVBWHSF-UHFFFAOYSA-N
XLogP5.36
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol?
The IUPAC name of 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol (CID 59534275) is 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol.
What is the SMILES notation for 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol?
The canonical SMILES for 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol is CC(C)c1cnn2c(NCc3ccccc3F)cc(NC(CO)CCCCCCc3ncccn3)nc12.
What is the InChIKey of 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol?
The InChIKey is VYBUJZLVVBWHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O/c1-20(2)23-18-33-36-27(32-17-21-10-7-8-12-24(21)29)16-26(35-28(23)36)34-22(19-37)11-5-3-4-6-13-25-30-14-9-15-31-25/h7-10,12,14-16,18,20,22,32,37H,3-6,11,13,17,19H2,1-2H3,(H,34,35).
What are the key properties of 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol?
2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol has a molecular weight of 505.64 g/mol, XLogP of 5.36, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol is sourced from PubChem (CID 59534275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).