2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile

C30H34F2N8O3 — CID 138561242

About 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile

2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile (PubChem CID 138561242) has the molecular formula C30H34F2N8O3 and a molecular weight of 592.65 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile
• PubChem CID: 138561242
• Molecular Formula: C30H34F2N8O3
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.27
• IUPAC Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile
• SMILES: COc1nc(Nc2nccc(-c3cc(C#N)c(OC4CCNCC4(F)F)cc3C)n2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C30H34F2N8O3/c1-19-13-25(43-26-6-7-34-18-30(26,31)32)20(15-33)14-22(19)23-5-8-35-29(36-23)38-27-4-3-24(28(37-27)41-2)40-11-9-39(10-12-40)21-16-42-17-21/h3-5,8,13-14,21,26,34H,6-7,9-12,16-18H2,1-2H3,(H,35,36,37,38)
• InChIKey: UKBPIVPARYLVJR-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 120.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile?

The IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile (CID 138561242) is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile.

What is the SMILES notation for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile?

The canonical SMILES for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile is COc1nc(Nc2nccc(-c3cc(C#N)c(OC4CCNCC4(F)F)cc3C)n2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile?

The InChIKey is UKBPIVPARYLVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O3/c1-19-13-25(43-26-6-7-34-18-30(26,31)32)20(15-33)14-22(19)23-5-8-35-29(36-23)38-27-4-3-24(28(37-27)41-2)40-11-9-39(10-12-40)21-16-42-17-21/h3-5,8,13-14,21,26,34H,6-7,9-12,16-18H2,1-2H3,(H,35,36,37,38).

What are the key properties of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile?

2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile has a molecular weight of 592.65 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-4-methylbenzonitrile is sourced from PubChem (CID 138561242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).