1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone

C25H26N6O2S — CID 90720900

IUPAC1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone
SMILESCNc1c(C(C)=O)c(C2CCC(C(C)=O)CC2)nc2c(-c3ccc(-c4nccs4)nc3)cnn12
InChIInChI=1S/C25H26N6O2S/c1-14(32)16-4-6-17(7-5-16)22-21(15(2)33)24(26-3)31-23(30-22)19(13-29-31)18-8-9-20(28-12-18)25-27-10-11-34-25/h8-13,16-17,26H,4-7H2,1-3H3
InChIKeyCDDPLQZHMUAKLS-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.02
Rot. Bonds6

About 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone

1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone (PubChem CID 90720900) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone
PubChem CID90720900
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone
SMILESCNc1c(C(C)=O)c(C2CCC(C(C)=O)CC2)nc2c(-c3ccc(-c4nccs4)nc3)cnn12
InChIInChI=1S/C25H26N6O2S/c1-14(32)16-4-6-17(7-5-16)22-21(15(2)33)24(26-3)31-23(30-22)19(13-29-31)18-8-9-20(28-12-18)25-27-10-11-34-25/h8-13,16-17,26H,4-7H2,1-3H3
InChIKeyCDDPLQZHMUAKLS-UHFFFAOYSA-N
XLogP5.02
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone (CID 90720900) is 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone is CNc1c(C(C)=O)c(C2CCC(C(C)=O)CC2)nc2c(-c3ccc(-c4nccs4)nc3)cnn12.
What is the InChIKey of 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone?
The InChIKey is CDDPLQZHMUAKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-14(32)16-4-6-17(7-5-16)22-21(15(2)33)24(26-3)31-23(30-22)19(13-29-31)18-8-9-20(28-12-18)25-27-10-11-34-25/h8-13,16-17,26H,4-7H2,1-3H3.
What are the key properties of 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone?
1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone has a molecular weight of 474.59 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-acetyl-7-(methylamino)-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanone is sourced from PubChem (CID 90720900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).