1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one

C27H27IN6O4 — CID 66733433

IUPAC1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one
SMILESCC(=O)c1c(OC2CCN(C(=O)C(C)(O)I)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H27IN6O4/c1-16(35)22-23(29)34-24(32-25(22)38-19-10-12-33(13-11-19)26(36)27(2,28)37)20(15-31-34)18-8-9-21(30-14-18)17-6-4-3-5-7-17/h3-9,14-15,19,37H,10-13,29H2,1-2H3
InChIKeyZRRBHDFXYHYMMS-UHFFFAOYSA-N
MW626.46 g/mol
LogP3.76
Rot. Bonds6

About 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one

1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one (PubChem CID 66733433) has the molecular formula C27H27IN6O4 and a molecular weight of 626.46 g/mol. Its IUPAC name is 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one.

Molecular Properties

Compound Name1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one
PubChem CID66733433
Molecular FormulaC27H27IN6O4
Molecular Weight626.46 g/mol
Exact Mass626.11
IUPAC Name1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one
SMILESCC(=O)c1c(OC2CCN(C(=O)C(C)(O)I)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H27IN6O4/c1-16(35)22-23(29)34-24(32-25(22)38-19-10-12-33(13-11-19)26(36)27(2,28)37)20(15-31-34)18-8-9-21(30-14-18)17-6-4-3-5-7-17/h3-9,14-15,19,37H,10-13,29H2,1-2H3
InChIKeyZRRBHDFXYHYMMS-UHFFFAOYSA-N
XLogP3.76
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one?
The IUPAC name of 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one (CID 66733433) is 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one.
What is the SMILES notation for 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one?
The canonical SMILES for 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one is CC(=O)c1c(OC2CCN(C(=O)C(C)(O)I)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one?
The InChIKey is ZRRBHDFXYHYMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27IN6O4/c1-16(35)22-23(29)34-24(32-25(22)38-19-10-12-33(13-11-19)26(36)27(2,28)37)20(15-31-34)18-8-9-21(30-14-18)17-6-4-3-5-7-17/h3-9,14-15,19,37H,10-13,29H2,1-2H3.
What are the key properties of 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one?
1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one has a molecular weight of 626.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidin-1-yl]-2-hydroxy-2-iodopropan-1-one is sourced from PubChem (CID 66733433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).