4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

C28H32FN7O — CID 138613984

About 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (PubChem CID 138613984) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 138613984
• Molecular Formula: C28H32FN7O
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.27
• IUPAC Name: 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
• SMILES: CC1Cc2c(ccc(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C#N)c2F)C(C)C(C)C1
• InChI: InChI=1S/C28H32FN7O/c1-17-12-18(2)19(3)21-5-6-24(26(29)22(21)13-17)37-28-23(14-30)27(33-16-34-28)35-25-7-4-20(15-32-25)36-10-8-31-9-11-36/h4-7,15-19,31H,8-13H2,1-3H3,(H,32,33,34,35)
• InChIKey: YBVHPNNOBZZURO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 98.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (CID 138613984) is 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is CC1Cc2c(ccc(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C#N)c2F)C(C)C(C)C1.

What is the InChIKey of 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?

The InChIKey is YBVHPNNOBZZURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-17-12-18(2)19(3)21-5-6-24(26(29)22(21)13-17)37-28-23(14-30)27(33-16-34-28)35-25-7-4-20(15-32-25)36-10-8-31-9-11-36/h4-7,15-19,31H,8-13H2,1-3H3,(H,32,33,34,35).

What are the key properties of 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?

4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 501.61 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 138613984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).