[3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C30H34N6O2 — CID 143178897

About [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

[3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 143178897) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 143178897
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
• SMILES: COC1CCCCC1c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(Cc5ccncc5)CC4)c3)cc12
• InChI: InChI=1S/C30H34N6O2/c1-38-27-8-3-2-7-25(27)28-26-18-24(19-32-29(26)34-33-28)22-5-4-6-23(17-22)30(37)36-15-13-35(14-16-36)20-21-9-11-31-12-10-21/h4-6,9-12,17-19,25,27H,2-3,7-8,13-16,20H2,1H3,(H,32,33,34)
• InChIKey: MABSUCNNFQGYTO-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 143178897) is [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is COC1CCCCC1c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(Cc5ccncc5)CC4)c3)cc12.

What is the InChIKey of [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is MABSUCNNFQGYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-38-27-8-3-2-7-25(27)28-26-18-24(19-32-29(26)34-33-28)22-5-4-6-23(17-22)30(37)36-15-13-35(14-16-36)20-21-9-11-31-12-10-21/h4-6,9-12,17-19,25,27H,2-3,7-8,13-16,20H2,1H3,(H,32,33,34).

What are the key properties of [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?

[3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 510.64 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 143178897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).