3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C30H32F2N10O — CID 118164386

About 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118164386) has the molecular formula C30H32F2N10O and a molecular weight of 586.65 g/mol. Its IUPAC name is 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118164386
• Molecular Formula: C30H32F2N10O
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.27
• IUPAC Name: 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CN1CCCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(NC4CCCN(C(=O)CC#N)C4)c3F)cn2)CC1
• InChI: InChI=1S/C30H32F2N10O/c1-39-11-3-13-40(15-14-39)24-7-5-20(16-34-24)28-27(32)30(36-22-4-2-12-41(19-22)26(43)9-10-33)38-29(37-28)23-17-35-25-8-6-21(31)18-42(23)25/h5-8,16-18,22H,2-4,9,11-15,19H2,1H3,(H,36,37,38)
• InChIKey: RFTMYYYQIDAEHD-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 118.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118164386) is 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN1CCCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(NC4CCCN(C(=O)CC#N)C4)c3F)cn2)CC1.

What is the InChIKey of 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is RFTMYYYQIDAEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N10O/c1-39-11-3-13-40(15-14-39)24-7-5-20(16-34-24)28-27(32)30(36-22-4-2-12-41(19-22)26(43)9-10-33)38-29(37-28)23-17-35-25-8-6-21(31)18-42(23)25/h5-8,16-18,22H,2-4,9,11-15,19H2,1H3,(H,36,37,38).

What are the key properties of 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 586.65 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118164386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).