1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine

C26H28N8 — CID 154640013

About 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine

1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine (PubChem CID 154640013) has the molecular formula C26H28N8 and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine
• PubChem CID: 154640013
• Molecular Formula: C26H28N8
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.24
• IUPAC Name: 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine
• SMILES: CC(C)c1c(-c2ccnc3[nH]ncc23)[nH]c2ccc(-c3cc(N4CCC(N)CC4)ncn3)cc12
• InChI: InChI=1S/C26H28N8/c1-15(2)24-19-11-16(22-12-23(30-14-29-22)34-9-6-17(27)7-10-34)3-4-21(19)32-25(24)18-5-8-28-26-20(18)13-31-33-26/h3-5,8,11-15,17,32H,6-7,9-10,27H2,1-2H3,(H,28,31,33)
• InChIKey: CGMQWNJXQODOJV-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 112.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine?

The IUPAC name of 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine (CID 154640013) is 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine.

What is the SMILES notation for 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine?

The canonical SMILES for 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine is CC(C)c1c(-c2ccnc3[nH]ncc23)[nH]c2ccc(-c3cc(N4CCC(N)CC4)ncn3)cc12.

What is the InChIKey of 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine?

The InChIKey is CGMQWNJXQODOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8/c1-15(2)24-19-11-16(22-12-23(30-14-29-22)34-9-6-17(27)7-10-34)3-4-21(19)32-25(24)18-5-8-28-26-20(18)13-31-33-26/h3-5,8,11-15,17,32H,6-7,9-10,27H2,1-2H3,(H,28,31,33).

What are the key properties of 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine?

1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine has a molecular weight of 452.57 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]pyrimidin-4-yl]piperidin-4-amine is sourced from PubChem (CID 154640013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).