7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile

C29H32F2N8O — CID 167169588

About 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile

7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile (PubChem CID 167169588) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile
• PubChem CID: 167169588
• Molecular Formula: C29H32F2N8O
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile
• SMILES: CC(C)N1c2cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)ncc3F)cc(F)c2C=C(C#N)C1O
• InChI: InChI=1S/C29H32F2N8O/c1-17(2)39-25-13-18(12-23(30)22(25)11-19(14-32)28(39)40)27-24(31)16-34-29(36-27)35-26-6-5-21(15-33-26)38-9-7-20(8-10-38)37(3)4/h5-6,11-13,15-17,20,28,40H,7-10H2,1-4H3,(H,33,34,35,36)
• InChIKey: GKZGCQIWDBWVTO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 104.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile?

The IUPAC name of 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile (CID 167169588) is 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile.

What is the SMILES notation for 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile?

The canonical SMILES for 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile is CC(C)N1c2cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)ncc3F)cc(F)c2C=C(C#N)C1O.

What is the InChIKey of 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile?

The InChIKey is GKZGCQIWDBWVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-17(2)39-25-13-18(12-23(30)22(25)11-19(14-32)28(39)40)27-24(31)16-34-29(36-27)35-26-6-5-21(15-33-26)38-9-7-20(8-10-38)37(3)4/h5-6,11-13,15-17,20,28,40H,7-10H2,1-4H3,(H,33,34,35,36).

What are the key properties of 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile?

7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile has a molecular weight of 546.63 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-fluoro-2-hydroxy-1-propan-2-yl-2H-quinoline-3-carbonitrile is sourced from PubChem (CID 167169588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).