6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

C21H23FN8O — CID 58268998

IUPAC6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C21H23FN8O/c1-13(14-4-6-15(22)7-5-14)26-17-12-16(27-21(28-17)25-9-11-31-2)18-19(23)29-30-10-3-8-24-20(18)30/h3-8,10,12-13H,9,11H2,1-2H3,(H2,23,29)(H2,25,26,27,28)/t13-/m0/s1
InChIKeyQHYXBMYIMRPCOB-ZDUSSCGKSA-N
MW422.47 g/mol
LogP3.14
Rot. Bonds8

About 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (PubChem CID 58268998) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
PubChem CID58268998
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C21H23FN8O/c1-13(14-4-6-15(22)7-5-14)26-17-12-16(27-21(28-17)25-9-11-31-2)18-19(23)29-30-10-3-8-24-20(18)30/h3-8,10,12-13H,9,11H2,1-2H3,(H2,23,29)(H2,25,26,27,28)/t13-/m0/s1
InChIKeyQHYXBMYIMRPCOB-ZDUSSCGKSA-N
XLogP3.14
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
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 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (CID 58268998) is 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is COCCNc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1.
What is the InChIKey of 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The InChIKey is QHYXBMYIMRPCOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-13(14-4-6-15(22)7-5-14)26-17-12-16(27-21(28-17)25-9-11-31-2)18-19(23)29-30-10-3-8-24-20(18)30/h3-8,10,12-13H,9,11H2,1-2H3,(H2,23,29)(H2,25,26,27,28)/t13-/m0/s1.
What are the key properties of 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 422.47 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58268998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).