[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone

C53H63FN16O3 — CID 145470738

About [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone (PubChem CID 145470738) has the molecular formula C53H63FN16O3 and a molecular weight of 991.19 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone
• PubChem CID: 145470738
• Molecular Formula: C53H63FN16O3
• Molecular Weight: 991.19 g/mol
• Exact Mass: 990.53
• IUPAC Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone
• SMILES: C=C(C1CCN(Cc2cnc(N)nc2)CC1)N1CCC(n2c(OC)nc3cc(-c4ccnc(-c5nc6cc(OC)ccc6n5C5CCN(C(=O)C6(F)CCN(Cc7cnc(N)nc7)CC6)CC5)c4)cnc32)CC1
• InChI: InChI=1S/C53H63FN16O3/c1-34(37-7-16-65(17-8-37)32-35-27-59-50(55)60-28-35)67-18-9-41(10-19-67)70-47-45(64-52(70)73-3)25-39(31-58-47)38-6-15-57-44(24-38)48-63-43-26-42(72-2)4-5-46(43)69(48)40-11-20-68(21-12-40)49(71)53(54)13-22-66(23-14-53)33-36-29-61-51(56)62-30-36/h4-6,15,24-31,37,40-41H,1,7-14,16-23,32-33H2,2-3H3,(H2,55,59,60)(H2,56,61,62)
• InChIKey: CCBHELXNADALAS-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 213.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.19
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone (CID 145470738) is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone is C=C(C1CCN(Cc2cnc(N)nc2)CC1)N1CCC(n2c(OC)nc3cc(-c4ccnc(-c5nc6cc(OC)ccc6n5C5CCN(C(=O)C6(F)CCN(Cc7cnc(N)nc7)CC6)CC5)c4)cnc32)CC1.

What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone?

The InChIKey is CCBHELXNADALAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63FN16O3/c1-34(37-7-16-65(17-8-37)32-35-27-59-50(55)60-28-35)67-18-9-41(10-19-67)70-47-45(64-52(70)73-3)25-39(31-58-47)38-6-15-57-44(24-38)48-63-43-26-42(72-2)4-5-46(43)69(48)40-11-20-68(21-12-40)49(71)53(54)13-22-66(23-14-53)33-36-29-61-51(56)62-30-36/h4-6,15,24-31,37,40-41H,1,7-14,16-23,32-33H2,2-3H3,(H2,55,59,60)(H2,56,61,62).

What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone?

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 991.19 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-[2-[4-[3-[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]ethenyl]piperidin-4-yl]-2-methoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]-5-methoxybenzimidazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 145470738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).