[1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate

C53H53F7N12O3 — CID 90123243

About [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate

[1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (PubChem CID 90123243) has the molecular formula C53H53F7N12O3 and a molecular weight of 1039.07 g/mol. Its IUPAC name is [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
• PubChem CID: 90123243
• Molecular Formula: C53H53F7N12O3
• Molecular Weight: 1039.07 g/mol
• Exact Mass: 1038.43
• IUPAC Name: [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
• SMILES: O=C(OC1(c2ccc(Nc3nc(N4CCCCC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc2)CC1)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1F
• InChI: InChI=1S/C53H53F7N12O3/c54-41-32-35(64-45-38-15-25-70(47-40(53(58,59)60)7-5-21-62-47)27-17-43(38)66-50(68-45)72-28-30-74-31-29-72)12-13-36(41)48(73)75-51(18-19-51)33-8-10-34(11-9-33)63-44-37-14-24-69(46-39(52(55,56)57)6-4-20-61-46)26-16-42(37)65-49(67-44)71-22-2-1-3-23-71/h4-13,20-21,32H,1-3,14-19,22-31H2,(H,63,65,67)(H,64,66,68)
• InChIKey: LIVAQAJBZFUXNN-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 149.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.07
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?

The IUPAC name of [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (CID 90123243) is [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.

What is the SMILES notation for [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?

The canonical SMILES for [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is O=C(OC1(c2ccc(Nc3nc(N4CCCCC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc2)CC1)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1F.

What is the InChIKey of [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?

The InChIKey is LIVAQAJBZFUXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53F7N12O3/c54-41-32-35(64-45-38-15-25-70(47-40(53(58,59)60)7-5-21-62-47)27-17-43(38)66-50(68-45)72-28-30-74-31-29-72)12-13-36(41)48(73)75-51(18-19-51)33-8-10-34(11-9-33)63-44-37-14-24-69(46-39(52(55,56)57)6-4-20-61-46)26-16-42(37)65-49(67-44)71-22-2-1-3-23-71/h4-13,20-21,32H,1-3,14-19,22-31H2,(H,63,65,67)(H,64,66,68).

What are the key properties of [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?

[1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate has a molecular weight of 1039.07 g/mol, XLogP of 9.60, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropyl] 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is sourced from PubChem (CID 90123243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).