[4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol

C20H21FIN5O — CID 67294622

IUPAC[4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol
SMILESNc1c(I)c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(CO)c(F)c3)cnn12
InChIInChI=1S/C20H21FIN5O/c21-16-7-10(1-2-11(16)9-28)15-8-24-27-19(23)17(22)18(26-20(15)27)12-5-13-3-4-14(6-12)25-13/h1-2,7-8,12-14,25,28H,3-6,9,23H2/t12?,13-,14+
InChIKeyNYGPSCDLAIBVRD-AGUYFDCRSA-N
MW493.32 g/mol
LogP3.21
Rot. Bonds3

About [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol

[4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol (PubChem CID 67294622) has the molecular formula C20H21FIN5O and a molecular weight of 493.32 g/mol. Its IUPAC name is [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol
PubChem CID67294622
Molecular FormulaC20H21FIN5O
Molecular Weight493.32 g/mol
Exact Mass493.08
IUPAC Name[4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol
SMILESNc1c(I)c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(CO)c(F)c3)cnn12
InChIInChI=1S/C20H21FIN5O/c21-16-7-10(1-2-11(16)9-28)15-8-24-27-19(23)17(22)18(26-20(15)27)12-5-13-3-4-14(6-12)25-13/h1-2,7-8,12-14,25,28H,3-6,9,23H2/t12?,13-,14+
InChIKeyNYGPSCDLAIBVRD-AGUYFDCRSA-N
XLogP3.21
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol?
The IUPAC name of [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol (CID 67294622) is [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol.
What is the SMILES notation for [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol?
The canonical SMILES for [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol is Nc1c(I)c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(CO)c(F)c3)cnn12.
What is the InChIKey of [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol?
The InChIKey is NYGPSCDLAIBVRD-AGUYFDCRSA-N. The full InChI is InChI=1S/C20H21FIN5O/c21-16-7-10(1-2-11(16)9-28)15-8-24-27-19(23)17(22)18(26-20(15)27)12-5-13-3-4-14(6-12)25-13/h1-2,7-8,12-14,25,28H,3-6,9,23H2/t12?,13-,14+.
What are the key properties of [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol?
[4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol has a molecular weight of 493.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl]methanol is sourced from PubChem (CID 67294622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).