2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile

C26H35N9O2 — CID 122509906

About 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile

2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile (PubChem CID 122509906) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile
• PubChem CID: 122509906
• Molecular Formula: C26H35N9O2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.29
• IUPAC Name: 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile
• SMILES: CCC(C)n1nc(N2CCC(O)C2)c2cnc(Nc3ccnc(N4CCC(CC#N)(OC)CC4)n3)cc21
• InChI: InChI=1S/C26H35N9O2/c1-4-18(2)35-21-15-23(29-16-20(21)24(32-35)34-12-6-19(36)17-34)30-22-5-11-28-25(31-22)33-13-8-26(37-3,7-10-27)9-14-33/h5,11,15-16,18-19,36H,4,6-9,12-14,17H2,1-3H3,(H,28,29,30,31)
• InChIKey: UASNOAWVHFFNMY-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 128.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile?

The IUPAC name of 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile (CID 122509906) is 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile.

What is the SMILES notation for 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile?

The canonical SMILES for 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile is CCC(C)n1nc(N2CCC(O)C2)c2cnc(Nc3ccnc(N4CCC(CC#N)(OC)CC4)n3)cc21.

What is the InChIKey of 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile?

The InChIKey is UASNOAWVHFFNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2/c1-4-18(2)35-21-15-23(29-16-20(21)24(32-35)34-12-6-19(36)17-34)30-22-5-11-28-25(31-22)33-13-8-26(37-3,7-10-27)9-14-33/h5,11,15-16,18-19,36H,4,6-9,12-14,17H2,1-3H3,(H,28,29,30,31).

What are the key properties of 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile?

2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile has a molecular weight of 505.63 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile is sourced from PubChem (CID 122509906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).