2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile

C33H38F2N8O5 — CID 138576487

About 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile

2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile (PubChem CID 138576487) has the molecular formula C33H38F2N8O5 and a molecular weight of 664.71 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
• PubChem CID: 138576487
• Molecular Formula: C33H38F2N8O5
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.29
• IUPAC Name: 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2ncc(C)c(-c3ccc(OC4CCN(C(=O)[C@@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C33H38F2N8O5/c1-20-16-37-32(39-28-7-5-25(30(38-28)46-3)42-12-10-41(11-13-42)24-17-47-18-24)40-29(20)22-4-6-26(23(14-22)15-36)48-27-8-9-43(19-33(27,34)35)31(45)21(2)44/h4-7,14,16,21,24,27,44H,8-13,17-19H2,1-3H3,(H,37,38,39,40)/t21-,27?/m1/s1
• InChIKey: ZUHNUGWOKSZXFA-XJQHNOHDSA-N
• XLogP: 2.99
• TPSA: 149.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile (CID 138576487) is 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile is COc1nc(Nc2ncc(C)c(-c3ccc(OC4CCN(C(=O)[C@@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile?

The InChIKey is ZUHNUGWOKSZXFA-XJQHNOHDSA-N. The full InChI is InChI=1S/C33H38F2N8O5/c1-20-16-37-32(39-28-7-5-25(30(38-28)46-3)42-12-10-41(11-13-42)24-17-47-18-24)40-29(20)22-4-6-26(23(14-22)15-36)48-27-8-9-43(19-33(27,34)35)31(45)21(2)44/h4-7,14,16,21,24,27,44H,8-13,17-19H2,1-3H3,(H,37,38,39,40)/t21-,27?/m1/s1.

What are the key properties of 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile?

2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile has a molecular weight of 664.71 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138576487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).