2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H19FN8O2 — CID 85473435

IUPAC2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncnc1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C18H19FN8O2/c19-11-5-22-16-14(15(20)25-27(16)7-11)17(28)24-12-6-21-9-23-18(12)29-13-8-26-3-1-10(13)2-4-26/h5-7,9-10,13H,1-4,8H2,(H2,20,25)(H,24,28)/t13-/m1/s1
InChIKeyLSAFDHFBSRMKFJ-CYBMUJFWSA-N
MW398.40 g/mol
LogP0.97
Rot. Bonds4

About 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 85473435) has the molecular formula C18H19FN8O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID85473435
Molecular FormulaC18H19FN8O2
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncnc1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C18H19FN8O2/c19-11-5-22-16-14(15(20)25-27(16)7-11)17(28)24-12-6-21-9-23-18(12)29-13-8-26-3-1-10(13)2-4-26/h5-7,9-10,13H,1-4,8H2,(H2,20,25)(H,24,28)/t13-/m1/s1
InChIKeyLSAFDHFBSRMKFJ-CYBMUJFWSA-N
XLogP0.97
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 85473435) is 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1cncnc1O[C@@H]1CN2CCC1CC2.
What is the InChIKey of 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LSAFDHFBSRMKFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19FN8O2/c19-11-5-22-16-14(15(20)25-27(16)7-11)17(28)24-12-6-21-9-23-18(12)29-13-8-26-3-1-10(13)2-4-26/h5-7,9-10,13H,1-4,8H2,(H2,20,25)(H,24,28)/t13-/m1/s1.
What are the key properties of 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 85473435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).