[4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone

C65H75F6N17O2 — CID 142300214

About [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone

[4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone (PubChem CID 142300214) has the molecular formula C65H75F6N17O2 and a molecular weight of 1240.42 g/mol. Its IUPAC name is [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone
• PubChem CID: 142300214
• Molecular Formula: C65H75F6N17O2
• Molecular Weight: 1240.42 g/mol
• Exact Mass: 1239.62
• IUPAC Name: [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone
• SMILES: Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(N2CCN(C)C3(CC3)C2)CC1.Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2CC(F)(F)C2)CC1
• InChI: InChI=1S/C34H41F2N9O.C31H34F4N8O/c1-20(2)45-22(4)39-31-26(35)16-23(17-28(31)45)30-27(36)18-37-33(41-30)40-29-7-6-25(21(3)38-29)32(46)43-12-8-24(9-13-43)44-15-14-42(5)34(19-44)10-11-34;1-16(2)43-18(4)38-28-23(32)11-19(12-25(28)43)27-24(33)15-36-30(41-27)40-26-6-5-22(17(3)37-26)29(44)42-9-7-20(8-10-42)39-21-13-31(34,35)14-21/h6-7,16-18,20,24H,8-15,19H2,1-5H3,(H,37,38,40,41);5-6,11-12,15-16,20-21,39H,7-10,13-14H2,1-4H3,(H,36,37,40,41)
• InChIKey: IGTXIGJCVPQGON-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 196.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.42
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone?

The IUPAC name of [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone (CID 142300214) is [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone?

The canonical SMILES for [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(N2CCN(C)C3(CC3)C2)CC1.Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2CC(F)(F)C2)CC1.

What is the InChIKey of [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone?

The InChIKey is IGTXIGJCVPQGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N9O.C31H34F4N8O/c1-20(2)45-22(4)39-31-26(35)16-23(17-28(31)45)30-27(36)18-37-33(41-30)40-29-7-6-25(21(3)38-29)32(46)43-12-8-24(9-13-43)44-15-14-42(5)34(19-44)10-11-34;1-16(2)43-18(4)38-28-23(32)11-19(12-25(28)43)27-24(33)15-36-30(41-27)40-26-6-5-22(17(3)37-26)29(44)42-9-7-20(8-10-42)39-21-13-31(34,35)14-21/h6-7,16-18,20,24H,8-15,19H2,1-5H3,(H,37,38,40,41);5-6,11-12,15-16,20-21,39H,7-10,13-14H2,1-4H3,(H,36,37,40,41).

What are the key properties of [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone?

[4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone has a molecular weight of 1240.42 g/mol, XLogP of 11.59, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3,3-difluorocyclobutyl)amino]piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 142300214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).