3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C29H38FN7O2 — CID 153133324

About 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 153133324) has the molecular formula C29H38FN7O2 and a molecular weight of 535.67 g/mol. Its IUPAC name is 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-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: 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
• PubChem CID: 153133324
• Molecular Formula: C29H38FN7O2
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.31
• IUPAC Name: 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-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)C[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C29H38FN7O2/c1-19(2)39-24-16-36(17-24)28(38)8-7-21-5-6-22(13-20(21)3)26-9-11-31-29(34-26)33-23-14-32-37(15-23)27-10-12-35(4)18-25(27)30/h5-6,9,11,13-15,19,24-25,27H,7-8,10,12,16-18H2,1-4H3,(H,31,33,34)/t25-,27-/m0/s1
• InChIKey: VXEAXVICARBSBQ-BDYUSTAISA-N
• XLogP: 4.18
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-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 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 153133324) is 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-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 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-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 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-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)C[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The InChIKey is VXEAXVICARBSBQ-BDYUSTAISA-N. The full InChI is InChI=1S/C29H38FN7O2/c1-19(2)39-24-16-36(17-24)28(38)8-7-21-5-6-22(13-20(21)3)26-9-11-31-29(34-26)33-23-14-32-37(15-23)27-10-12-35(4)18-25(27)30/h5-6,9,11,13-15,19,24-25,27H,7-8,10,12,16-18H2,1-4H3,(H,31,33,34)/t25-,27-/m0/s1.

What are the key properties of 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-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 535.67 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-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 153133324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).