4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile

C28H30N10 — CID 146449036

About 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile

4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile (PubChem CID 146449036) has the molecular formula C28H30N10 and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
• PubChem CID: 146449036
• Molecular Formula: C28H30N10
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.27
• IUPAC Name: 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
• SMILES: CC1CN(c2ccc(-c3n[nH]c4cnc(N5[C@@H]6CC[C@H]5CN(c5ccc(C#N)cc5)C6)nc34)cn2)CCN1
• InChI: InChI=1S/C28H30N10/c1-18-15-36(11-10-30-18)25-9-4-20(13-31-25)26-27-24(34-35-26)14-32-28(33-27)38-22-7-8-23(38)17-37(16-22)21-5-2-19(12-29)3-6-21/h2-6,9,13-14,18,22-23,30H,7-8,10-11,15-17H2,1H3,(H,34,35)/t18?,22-,23+
• InChIKey: NJSKNQLGZMHYIZ-KWZJIHQYSA-N
• XLogP: 2.94
• TPSA: 112.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile?

The IUPAC name of 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile (CID 146449036) is 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile.

What is the SMILES notation for 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile?

The canonical SMILES for 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile is CC1CN(c2ccc(-c3n[nH]c4cnc(N5[C@@H]6CC[C@H]5CN(c5ccc(C#N)cc5)C6)nc34)cn2)CCN1.

What is the InChIKey of 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile?

The InChIKey is NJSKNQLGZMHYIZ-KWZJIHQYSA-N. The full InChI is InChI=1S/C28H30N10/c1-18-15-36(11-10-30-18)25-9-4-20(13-31-25)26-27-24(34-35-26)14-32-28(33-27)38-22-7-8-23(38)17-37(16-22)21-5-2-19(12-29)3-6-21/h2-6,9,13-14,18,22-23,30H,7-8,10-11,15-17H2,1H3,(H,34,35)/t18?,22-,23+.

What are the key properties of 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile?

4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile has a molecular weight of 506.62 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile is sourced from PubChem (CID 146449036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).