3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid

C31H44N6O4 — CID 170358151

IUPAC3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1cnn2c(N(Cc3cccc(N)c3)C(=O)OC(C)(C)C)cc(C3CCN(CC(C)(C)C(=O)O)CC3)nc12
InChIInChI=1S/C31H44N6O4/c1-20(2)24-17-33-37-26(36(29(40)41-30(3,4)5)18-21-9-8-10-23(32)15-21)16-25(34-27(24)37)22-11-13-35(14-12-22)19-31(6,7)28(38)39/h8-10,15-17,20,22H,11-14,18-19,32H2,1-7H3,(H,38,39)
InChIKeyODKPSMODMJYPCE-UHFFFAOYSA-N
MW564.73 g/mol
LogP5.67
Rot. Bonds8

About 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 170358151) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID170358151
Molecular FormulaC31H44N6O4
Molecular Weight564.73 g/mol
Exact Mass564.34
IUPAC Name3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1cnn2c(N(Cc3cccc(N)c3)C(=O)OC(C)(C)C)cc(C3CCN(CC(C)(C)C(=O)O)CC3)nc12
InChIInChI=1S/C31H44N6O4/c1-20(2)24-17-33-37-26(36(29(40)41-30(3,4)5)18-21-9-8-10-23(32)15-21)16-25(34-27(24)37)22-11-13-35(14-12-22)19-31(6,7)28(38)39/h8-10,15-17,20,22H,11-14,18-19,32H2,1-7H3,(H,38,39)
InChIKeyODKPSMODMJYPCE-UHFFFAOYSA-N
XLogP5.67
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 170358151) is 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid is CC(C)c1cnn2c(N(Cc3cccc(N)c3)C(=O)OC(C)(C)C)cc(C3CCN(CC(C)(C)C(=O)O)CC3)nc12.
What is the InChIKey of 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is ODKPSMODMJYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-20(2)24-17-33-37-26(36(29(40)41-30(3,4)5)18-21-9-8-10-23(32)15-21)16-25(34-27(24)37)22-11-13-35(14-12-22)19-31(6,7)28(38)39/h8-10,15-17,20,22H,11-14,18-19,32H2,1-7H3,(H,38,39).
What are the key properties of 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 564.73 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 170358151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).