3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane

C31H40N6O2S — CID 144865827

About 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane

3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane (PubChem CID 144865827) has the molecular formula C31H40N6O2S and a molecular weight of 560.77 g/mol. Its IUPAC name is 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane.

Molecular Properties

• Compound Name: 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane
• PubChem CID: 144865827
• Molecular Formula: C31H40N6O2S
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.29
• IUPAC Name: 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane
• SMILES: CC.CC.Cc1nn(C(C)c2oc(=O)c3ccccc3c2-c2ccc(CN3CCCCC3)s2)c2ncnc(N)c12
• InChI: InChI=1S/C27H28N6O2S.2C2H6/c1-16-22-25(28)29-15-30-26(22)33(31-16)17(2)24-23(19-8-4-5-9-20(19)27(34)35-24)21-11-10-18(36-21)14-32-12-6-3-7-13-32;2*1-2/h4-5,8-11,15,17H,3,6-7,12-14H2,1-2H3,(H2,28,29,30);2*1-2H3
• InChIKey: HWRCCUGNDBBFEX-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane?

The IUPAC name of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane (CID 144865827) is 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane.

What is the SMILES notation for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane?

The canonical SMILES for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane is CC.CC.Cc1nn(C(C)c2oc(=O)c3ccccc3c2-c2ccc(CN3CCCCC3)s2)c2ncnc(N)c12.

What is the InChIKey of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane?

The InChIKey is HWRCCUGNDBBFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S.2C2H6/c1-16-22-25(28)29-15-30-26(22)33(31-16)17(2)24-23(19-8-4-5-9-20(19)27(34)35-24)21-11-10-18(36-21)14-32-12-6-3-7-13-32;2*1-2/h4-5,8-11,15,17H,3,6-7,12-14H2,1-2H3,(H2,28,29,30);2*1-2H3.

What are the key properties of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane?

3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane has a molecular weight of 560.77 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane is sourced from PubChem (CID 144865827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).