2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile

C33H38F2N6O5 — CID 152628706

About 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile

2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 152628706) has the molecular formula C33H38F2N6O5 and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 152628706
• Molecular Formula: C33H38F2N6O5
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.29
• IUPAC Name: 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4cccc(C5CCN(C(CO)CO)CC5)c4)n3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C33H38F2N6O5/c1-21(44)31(45)41-14-10-30(33(34,35)20-41)46-29-6-5-24(15-25(29)17-36)28-7-11-37-32(39-28)38-26-4-2-3-23(16-26)22-8-12-40(13-9-22)27(18-42)19-43/h2-7,11,15-16,21-22,27,30,42-44H,8-10,12-14,18-20H2,1H3,(H,37,38,39)/t21-,30?/m0/s1
• InChIKey: ZDBGDLXFTBBUAM-UHWFRNQFSA-N
• XLogP: 3.29
• TPSA: 155.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 152628706) is 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile is C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4cccc(C5CCN(C(CO)CO)CC5)c4)n3)cc2C#N)C(F)(F)C1.

What is the InChIKey of 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is ZDBGDLXFTBBUAM-UHWFRNQFSA-N. The full InChI is InChI=1S/C33H38F2N6O5/c1-21(44)31(45)41-14-10-30(33(34,35)20-41)46-29-6-5-24(15-25(29)17-36)28-7-11-37-32(39-28)38-26-4-2-3-23(16-26)22-8-12-40(13-9-22)27(18-42)19-43/h2-7,11,15-16,21-22,27,30,42-44H,8-10,12-14,18-20H2,1H3,(H,37,38,39)/t21-,30?/m0/s1.

What are the key properties of 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?

2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 636.70 g/mol, XLogP of 3.29, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 152628706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).