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

C17H18FN9 — CID 58398880

IUPACN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC[C@H](Nc1nc(Cc2cn(C)cn2)c2cnn(C)c2n1)c1ncc(F)cn1
InChIInChI=1S/C17H18FN9/c1-10(15-19-5-11(18)6-20-15)23-17-24-14(4-12-8-26(2)9-21-12)13-7-22-27(3)16(13)25-17/h5-10H,4H2,1-3H3,(H,23,24,25)/t10-/m0/s1
InChIKeyWQSALQHLDHEKKI-JTQLQIEISA-N
MW367.39 g/mol
LogP1.79
Rot. Bonds5

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

N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 58398880) has the molecular formula C17H18FN9 and a molecular weight of 367.39 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID58398880
Molecular FormulaC17H18FN9
Molecular Weight367.39 g/mol
Exact Mass367.17
IUPAC NameN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC[C@H](Nc1nc(Cc2cn(C)cn2)c2cnn(C)c2n1)c1ncc(F)cn1
InChIInChI=1S/C17H18FN9/c1-10(15-19-5-11(18)6-20-15)23-17-24-14(4-12-8-26(2)9-21-12)13-7-22-27(3)16(13)25-17/h5-10H,4H2,1-3H3,(H,23,24,25)/t10-/m0/s1
InChIKeyWQSALQHLDHEKKI-JTQLQIEISA-N
XLogP1.79
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 58398880) is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is C[C@H](Nc1nc(Cc2cn(C)cn2)c2cnn(C)c2n1)c1ncc(F)cn1.
What is the InChIKey of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is WQSALQHLDHEKKI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18FN9/c1-10(15-19-5-11(18)6-20-15)23-17-24-14(4-12-8-26(2)9-21-12)13-7-22-27(3)16(13)25-17/h5-10H,4H2,1-3H3,(H,23,24,25)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 367.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 58398880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).