2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C25H27F2N9 — CID 78323831

About 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78323831) has the molecular formula C25H27F2N9 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
• PubChem CID: 78323831
• Molecular Formula: C25H27F2N9
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.24
• IUPAC Name: 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
• SMILES: CN1CCC(Nc2ccc(Nc3nccc(-c4cnc(N5CCC(F)(F)C5)c(C#N)c4)n3)cn2)CC1
• InChI: InChI=1S/C25H27F2N9/c1-35-9-5-19(6-10-35)32-22-3-2-20(15-30-22)33-24-29-8-4-21(34-24)18-12-17(13-28)23(31-14-18)36-11-7-25(26,27)16-36/h2-4,8,12,14-15,19H,5-7,9-11,16H2,1H3,(H,30,32)(H,29,33,34)
• InChIKey: UYEYSPSFABTAAJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 105.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78323831) is 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is CN1CCC(Nc2ccc(Nc3nccc(-c4cnc(N5CCC(F)(F)C5)c(C#N)c4)n3)cn2)CC1.

What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?

The InChIKey is UYEYSPSFABTAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9/c1-35-9-5-19(6-10-35)32-22-3-2-20(15-30-22)33-24-29-8-4-21(34-24)18-12-17(13-28)23(31-14-18)36-11-7-25(26,27)16-36/h2-4,8,12,14-15,19H,5-7,9-11,16H2,1H3,(H,30,32)(H,29,33,34).

What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?

2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 491.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoropyrrolidin-1-yl)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78323831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).