(2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide

C19H24N6O — CID 56913030

IUPAC(2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CCc2ccccc2)nc2c1cnn2C)C(N)=O
InChIInChI=1S/C19H24N6O/c1-12(2)16(17(20)26)24-18-14-11-21-25(3)19(14)23-15(22-18)10-9-13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3,(H2,20,26)(H,22,23,24)/t16-/m0/s1
InChIKeyGEMALRGLXAWWPJ-INIZCTEOSA-N
MW352.44 g/mol
LogP2.07
Rot. Bonds7

About (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide

(2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide (PubChem CID 56913030) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
PubChem CID56913030
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name(2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CCc2ccccc2)nc2c1cnn2C)C(N)=O
InChIInChI=1S/C19H24N6O/c1-12(2)16(17(20)26)24-18-14-11-21-25(3)19(14)23-15(22-18)10-9-13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3,(H2,20,26)(H,22,23,24)/t16-/m0/s1
InChIKeyGEMALRGLXAWWPJ-INIZCTEOSA-N
XLogP2.07
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide (CID 56913030) is (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide is CC(C)[C@H](Nc1nc(CCc2ccccc2)nc2c1cnn2C)C(N)=O.
What is the InChIKey of (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide?
The InChIKey is GEMALRGLXAWWPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N6O/c1-12(2)16(17(20)26)24-18-14-11-21-25(3)19(14)23-15(22-18)10-9-13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3,(H2,20,26)(H,22,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide has a molecular weight of 352.44 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide is sourced from PubChem (CID 56913030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).