2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid

C28H36N6O4 — CID 86712731

IUPAC2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid
SMILESCc1cnc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc1CCc1ccccc1CC(=O)O
InChIInChI=1S/C28H36N6O4/c1-19-16-29-26(32-24(19)10-9-20-7-5-6-8-21(20)15-25(35)36)31-22-17-30-34(18-22)23-11-13-33(14-12-23)27(37)38-28(2,3)4/h5-8,16-18,23H,9-15H2,1-4H3,(H,35,36)(H,29,31,32)
InChIKeyQNXPOCRAGODFTE-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.71
Rot. Bonds8

About 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid

2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid (PubChem CID 86712731) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid
PubChem CID86712731
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid
SMILESCc1cnc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc1CCc1ccccc1CC(=O)O
InChIInChI=1S/C28H36N6O4/c1-19-16-29-26(32-24(19)10-9-20-7-5-6-8-21(20)15-25(35)36)31-22-17-30-34(18-22)23-11-13-33(14-12-23)27(37)38-28(2,3)4/h5-8,16-18,23H,9-15H2,1-4H3,(H,35,36)(H,29,31,32)
InChIKeyQNXPOCRAGODFTE-UHFFFAOYSA-N
XLogP4.71
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid (CID 86712731) is 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid is Cc1cnc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc1CCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The InChIKey is QNXPOCRAGODFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-19-16-29-26(32-24(19)10-9-20-7-5-6-8-21(20)15-25(35)36)31-22-17-30-34(18-22)23-11-13-33(14-12-23)27(37)38-28(2,3)4/h5-8,16-18,23H,9-15H2,1-4H3,(H,35,36)(H,29,31,32).
What are the key properties of 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid has a molecular weight of 520.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 86712731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).