1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid)

C29H31F6N9O6 — CID 130403997

About 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid)

1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 130403997) has the molecular formula C29H31F6N9O6 and a molecular weight of 715.61 g/mol. Its IUPAC name is 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 130403997
• Molecular Formula: C29H31F6N9O6
• Molecular Weight: 715.61 g/mol
• Exact Mass: 715.23
• IUPAC Name: 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCNCC3)nc(N3CC4CCC(C3)O4)n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N9O2.2C2HF3O2/c35-25(29-19-7-9-26-10-8-19)28-18-3-1-17(2-4-18)22-30-23(33-13-11-27-12-14-33)32-24(31-22)34-15-20-5-6-21(16-34)36-20;2*3-2(4,5)1(6)7/h1-4,7-10,20-21,27H,5-6,11-16H2,(H2,26,28,29,35);2*(H,6,7)
• InChIKey: CJPKSKPILBNSOF-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 195.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.61
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid) (CID 130403997) is 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCNCC3)nc(N3CC4CCC(C3)O4)n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CJPKSKPILBNSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2.2C2HF3O2/c35-25(29-19-7-9-26-10-8-19)28-18-3-1-17(2-4-18)22-30-23(33-13-11-27-12-14-33)32-24(31-22)34-15-20-5-6-21(16-34)36-20;2*3-2(4,5)1(6)7/h1-4,7-10,20-21,27H,5-6,11-16H2,(H2,26,28,29,35);2*(H,6,7).

What are the key properties of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid)?

1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 715.61 g/mol, XLogP of 3.62, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 130403997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).