1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C28H32N6O4 — CID 90912247

IUPAC1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCC(c2nc3c(-c4ccc(C5=CC=CCC5)nc4)cnn3c(N)c2C(=O)CO)CC1
InChIInChI=1S/C28H32N6O4/c1-28(2,38)27(37)33-12-10-18(11-13-33)24-23(22(36)16-35)25(29)34-26(32-24)20(15-31-34)19-8-9-21(30-14-19)17-6-4-3-5-7-17/h3-4,6,8-9,14-15,18,35,38H,5,7,10-13,16,29H2,1-2H3
InChIKeyWOKYWWUWKZRDIM-UHFFFAOYSA-N
MW516.60 g/mol
LogP2.76
Rot. Bonds6

About 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 90912247) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID90912247
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCC(c2nc3c(-c4ccc(C5=CC=CCC5)nc4)cnn3c(N)c2C(=O)CO)CC1
InChIInChI=1S/C28H32N6O4/c1-28(2,38)27(37)33-12-10-18(11-13-33)24-23(22(36)16-35)25(29)34-26(32-24)20(15-31-34)19-8-9-21(30-14-19)17-6-4-3-5-7-17/h3-4,6,8-9,14-15,18,35,38H,5,7,10-13,16,29H2,1-2H3
InChIKeyWOKYWWUWKZRDIM-UHFFFAOYSA-N
XLogP2.76
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 90912247) is 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CCC(c2nc3c(-c4ccc(C5=CC=CCC5)nc4)cnn3c(N)c2C(=O)CO)CC1.
What is the InChIKey of 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is WOKYWWUWKZRDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-28(2,38)27(37)33-12-10-18(11-13-33)24-23(22(36)16-35)25(29)34-26(32-24)20(15-31-34)19-8-9-21(30-14-19)17-6-4-3-5-7-17/h3-4,6,8-9,14-15,18,35,38H,5,7,10-13,16,29H2,1-2H3.
What are the key properties of 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 516.60 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)-6-(2-hydroxyacetyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 90912247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).