tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C61H80F2N14O6 — CID 158347556

About tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 158347556) has the molecular formula C61H80F2N14O6 and a molecular weight of 1143.40 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
• PubChem CID: 158347556
• Molecular Formula: C61H80F2N14O6
• Molecular Weight: 1143.40 g/mol
• Exact Mass: 1142.64
• IUPAC Name: tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
• SMILES: Cc1cc(-c2ccnc(Nc3cnn([C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn([C@H]4CCNC[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C33H44FN7O4.C28H36FN7O2/c1-21(2)44-26-18-40(19-26)30(42)10-9-23-7-8-24(15-22(23)3)28-11-13-35-31(38-28)37-25-16-36-41(17-25)29-12-14-39(20-27(29)34)32(43)45-33(4,5)6;1-18(2)38-23-16-35(17-23)27(37)7-6-20-4-5-21(12-19(20)3)25-8-11-31-28(34-25)33-22-13-32-36(15-22)26-9-10-30-14-24(26)29/h7-8,11,13,15-17,21,26-27,29H,9-10,12,14,18-20H2,1-6H3,(H,35,37,38);4-5,8,11-13,15,18,23-24,26,30H,6-7,9-10,14,16-17H2,1-3H3,(H,31,33,34)/t27-,29-;24-,26-/m00/s1
• InChIKey: GRXNZADBZFFKJD-RPGWDBAHSA-N
• XLogP: 9.31
• TPSA: 211.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.40
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 158347556) is tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is Cc1cc(-c2ccnc(Nc3cnn([C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn([C@H]4CCNC[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The InChIKey is GRXNZADBZFFKJD-RPGWDBAHSA-N. The full InChI is InChI=1S/C33H44FN7O4.C28H36FN7O2/c1-21(2)44-26-18-40(19-26)30(42)10-9-23-7-8-24(15-22(23)3)28-11-13-35-31(38-28)37-25-16-36-41(17-25)29-12-14-39(20-27(29)34)32(43)45-33(4,5)6;1-18(2)38-23-16-35(17-23)27(37)7-6-20-4-5-21(12-19(20)3)25-8-11-31-28(34-25)33-22-13-32-36(15-22)26-9-10-30-14-24(26)29/h7-8,11,13,15-17,21,26-27,29H,9-10,12,14,18-20H2,1-6H3,(H,35,37,38);4-5,8,11-13,15,18,23-24,26,30H,6-7,9-10,14,16-17H2,1-3H3,(H,31,33,34)/t27-,29-;24-,26-/m00/s1.

What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 1143.40 g/mol, XLogP of 9.31, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 158347556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).