tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C27H28FN7O2 — CID 10323750

IUPACtert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1
InChIInChI=1S/C27H28FN7O2/c1-27(2,3)37-26(36)34-16-18-11-19(34)15-33(18)20-12-30-24(31-13-20)23-21-8-6-10-29-25(21)35(32-23)14-17-7-4-5-9-22(17)28/h4-10,12-13,18-19H,11,14-16H2,1-3H3
InChIKeyIAUAEHCWVMPMER-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10323750) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10323750
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Nametert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1
InChIInChI=1S/C27H28FN7O2/c1-27(2,3)37-26(36)34-16-18-11-19(34)15-33(18)20-12-30-24(31-13-20)23-21-8-6-10-29-25(21)35(32-23)14-17-7-4-5-9-22(17)28/h4-10,12-13,18-19H,11,14-16H2,1-3H3
InChIKeyIAUAEHCWVMPMER-UHFFFAOYSA-N
XLogP4.27
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 10323750) is tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1.
What is the InChIKey of tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IAUAEHCWVMPMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-27(2,3)37-26(36)34-16-18-11-19(34)15-33(18)20-12-30-24(31-13-20)23-21-8-6-10-29-25(21)35(32-23)14-17-7-4-5-9-22(17)28/h4-10,12-13,18-19H,11,14-16H2,1-3H3.
What are the key properties of tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 501.57 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10323750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).