6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C16H17FN10 — CID 45275363

IUPAC6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2cnn(C)c2n1)c1ncc(F)cn1
InChIInChI=1S/C16H17FN10/c1-9(13-18-4-10(17)5-19-13)22-16-24-14(23-12-7-26(2)8-20-12)11-6-21-27(3)15(11)25-16/h4-9H,1-3H3,(H2,22,23,24,25)/t9-/m0/s1
InChIKeyLGZHHNWKOWOUKT-VIFPVBQESA-N
MW368.38 g/mol
LogP1.94
Rot. Bonds5

About 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 45275363) has the molecular formula C16H17FN10 and a molecular weight of 368.38 g/mol. Its IUPAC name is 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID45275363
Molecular FormulaC16H17FN10
Molecular Weight368.38 g/mol
Exact Mass368.16
IUPAC Name6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2cnn(C)c2n1)c1ncc(F)cn1
InChIInChI=1S/C16H17FN10/c1-9(13-18-4-10(17)5-19-13)22-16-24-14(23-12-7-26(2)8-20-12)11-6-21-27(3)15(11)25-16/h4-9H,1-3H3,(H2,22,23,24,25)/t9-/m0/s1
InChIKeyLGZHHNWKOWOUKT-VIFPVBQESA-N
XLogP1.94
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 45275363) is 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is C[C@H](Nc1nc(Nc2cn(C)cn2)c2cnn(C)c2n1)c1ncc(F)cn1.
What is the InChIKey of 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is LGZHHNWKOWOUKT-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17FN10/c1-9(13-18-4-10(17)5-19-13)22-16-24-14(23-12-7-26(2)8-20-12)11-6-21-27(3)15(11)25-16/h4-9H,1-3H3,(H2,22,23,24,25)/t9-/m0/s1.
What are the key properties of 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 368.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-N-(1-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 45275363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).