4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C31H26FN9O — CID 177136905

About 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177136905) has the molecular formula C31H26FN9O and a molecular weight of 559.61 g/mol. Its IUPAC name is 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 177136905
• Molecular Formula: C31H26FN9O
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.22
• IUPAC Name: 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5n(c4-c4cc(F)ccn4)COc4ccncc4-5)cc3)CC2)n1
• InChI: InChI=1S/C31H26FN9O/c32-22-5-11-35-25(15-22)30-29(39-31-24-17-34-10-6-26(24)42-19-41(30)31)21-3-1-20(2-4-21)18-40-13-8-23(9-14-40)37-27-7-12-36-28(16-33)38-27/h1-7,10-12,15,17,23H,8-9,13-14,18-19H2,(H,36,37,38)
• InChIKey: PHOFGVIERNRIIK-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 117.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177136905) is 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5n(c4-c4cc(F)ccn4)COc4ccncc4-5)cc3)CC2)n1.

What is the InChIKey of 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is PHOFGVIERNRIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN9O/c32-22-5-11-35-25(15-22)30-29(39-31-24-17-34-10-6-26(24)42-19-41(30)31)21-3-1-20(2-4-21)18-40-13-8-23(9-14-40)37-27-7-12-36-28(16-33)38-27/h1-7,10-12,15,17,23H,8-9,13-14,18-19H2,(H,36,37,38).

What are the key properties of 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 559.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[5-(4-fluoro-2-pyridinyl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177136905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).