2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C29H32F2N8O4 — CID 151503101

About 2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 151503101) has the molecular formula C29H32F2N8O4 and a molecular weight of 594.62 g/mol. Its IUPAC name is 2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 151503101
• Molecular Formula: C29H32F2N8O4
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.25
• IUPAC Name: 2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(O[C@@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C29H32F2N8O4/c1-37-9-11-38(12-10-37)22-4-6-25(36-28(22)42-2)35-26-14-21(33-18-34-26)19-3-5-23(20(13-19)15-32)43-24-7-8-39(27(41)16-40)17-29(24,30)31/h3-6,13-14,18,24,40H,7-12,16-17H2,1-2H3,(H,33,34,35,36)/t24-/m1/s1
• InChIKey: PQVSMJOFKGJBCA-XMMPIXPASA-N
• XLogP: 2.52
• TPSA: 139.97 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	594.62
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 151503101) is 2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(O[C@@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.

What is the InChIKey of 2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The InChIKey is PQVSMJOFKGJBCA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32F2N8O4/c1-37-9-11-38(12-10-37)22-4-6-25(36-28(22)42-2)35-26-14-21(33-18-34-26)19-3-5-23(20(13-19)15-32)43-24-7-8-39(27(41)16-40)17-29(24,30)31/h3-6,13-14,18,24,40H,7-12,16-17H2,1-2H3,(H,33,34,35,36)/t24-/m1/s1.

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

2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 594.62 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 151503101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).