3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

C21H22FN7O2 — CID 58269000

IUPAC3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCOCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C21H22FN7O2/c1-13(14-4-6-15(22)7-5-14)25-17-12-16(26-21(27-17)31-11-10-30-2)18-19(23)28-29-9-3-8-24-20(18)29/h3-9,12-13H,10-11H2,1-2H3,(H2,23,28)(H,25,26,27)/t13-/m0/s1
InChIKeyZZHPGYGWIJDNSV-ZDUSSCGKSA-N
MW423.45 g/mol
LogP3.11
Rot. Bonds8

About 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58269000) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58269000
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCOCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C21H22FN7O2/c1-13(14-4-6-15(22)7-5-14)25-17-12-16(26-21(27-17)31-11-10-30-2)18-19(23)28-29-9-3-8-24-20(18)29/h3-9,12-13H,10-11H2,1-2H3,(H2,23,28)(H,25,26,27)/t13-/m0/s1
InChIKeyZZHPGYGWIJDNSV-ZDUSSCGKSA-N
XLogP3.11
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58269000) is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is COCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1.
What is the InChIKey of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is ZZHPGYGWIJDNSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-13(14-4-6-15(22)7-5-14)25-17-12-16(26-21(27-17)31-11-10-30-2)18-19(23)28-29-9-3-8-24-20(18)29/h3-9,12-13H,10-11H2,1-2H3,(H2,23,28)(H,25,26,27)/t13-/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 423.45 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58269000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).