4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C23H23N5O3S — CID 70216937

IUPAC4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4cc(C)sc4c3)cnn2c1N
InChIInChI=1S/C23H23N5O3S/c1-11-7-17-18(32-11)8-15(9-25-17)16-10-26-28-21(24)19(12(2)29)20(27-22(16)28)13-3-5-14(6-4-13)23(30)31/h7-10,13-14H,3-6,24H2,1-2H3,(H,30,31)
InChIKeySQQUGSNRNBBFBG-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.46
Rot. Bonds4

About 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70216937) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID70216937
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4cc(C)sc4c3)cnn2c1N
InChIInChI=1S/C23H23N5O3S/c1-11-7-17-18(32-11)8-15(9-25-17)16-10-26-28-21(24)19(12(2)29)20(27-22(16)28)13-3-5-14(6-4-13)23(30)31/h7-10,13-14H,3-6,24H2,1-2H3,(H,30,31)
InChIKeySQQUGSNRNBBFBG-UHFFFAOYSA-N
XLogP4.46
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70216937) is 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4cc(C)sc4c3)cnn2c1N.
What is the InChIKey of 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SQQUGSNRNBBFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-11-7-17-18(32-11)8-15(9-25-17)16-10-26-28-21(24)19(12(2)29)20(27-22(16)28)13-3-5-14(6-4-13)23(30)31/h7-10,13-14H,3-6,24H2,1-2H3,(H,30,31).
What are the key properties of 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 449.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-7-amino-3-(2-methylthieno[3,2-b]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70216937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).