(2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

C18H21N5O2 — CID 122050626

IUPAC(2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCC(C)(C)n1ncc2c(N[C@H](Cc3ccccc3)C(=O)O)ncnc21
InChIInChI=1S/C18H21N5O2/c1-18(2,3)23-16-13(10-21-23)15(19-11-20-16)22-14(17(24)25)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,24,25)(H,19,20,22)/t14-/m1/s1
InChIKeyKOAXRQVBLXDJIP-CQSZACIVSA-N
MW339.40 g/mol
LogP2.69
Rot. Bonds5

About (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

(2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (PubChem CID 122050626) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
PubChem CID122050626
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCC(C)(C)n1ncc2c(N[C@H](Cc3ccccc3)C(=O)O)ncnc21
InChIInChI=1S/C18H21N5O2/c1-18(2,3)23-16-13(10-21-23)15(19-11-20-16)22-14(17(24)25)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,24,25)(H,19,20,22)/t14-/m1/s1
InChIKeyKOAXRQVBLXDJIP-CQSZACIVSA-N
XLogP2.69
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466614
(2S)-4-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122050233
1-phenyl-N-[(2S)-1-phenylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 57196440
N-(1-benzyl-4-methylpyrrolidin-3-yl)-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133473317
1-tert-butyl-N-(4-cyclopropylbutan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 133480522
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119165926
3-phenyl-2-(quinazolin-4-ylamino)propanoate
CID 3679551
(2S)-3-phenyl-2-[(5-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
CID 10427887
methyl 2-[4-[(2,2-dimethyl-1-phenylpropyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133349842
2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid
CID 135322366
(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155550418
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (CID 122050626) is (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is CC(C)(C)n1ncc2c(N[C@H](Cc3ccccc3)C(=O)O)ncnc21.
What is the InChIKey of (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The InChIKey is KOAXRQVBLXDJIP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-18(2,3)23-16-13(10-21-23)15(19-11-20-16)22-14(17(24)25)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,24,25)(H,19,20,22)/t14-/m1/s1.
What are the key properties of (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
(2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122050626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).