3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C22H23FN6O — CID 95838020

About 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 95838020) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 95838020
• Molecular Formula: C22H23FN6O
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.19
• IUPAC Name: 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
• SMILES: O=C(CCc1ccc(F)cc1)N1CCC[C@H](c2ccnc(Nc3ncccn3)n2)C1
• InChI: InChI=1S/C22H23FN6O/c23-18-7-4-16(5-8-18)6-9-20(30)29-14-1-3-17(15-29)19-10-13-26-22(27-19)28-21-24-11-2-12-25-21/h2,4-5,7-8,10-13,17H,1,3,6,9,14-15H2,(H,24,25,26,27,28)/t17-/m0/s1
• InChIKey: LDLINGLFZBNJKU-KRWDZBQOSA-N
• XLogP: 3.49
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 95838020) is 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is O=C(CCc1ccc(F)cc1)N1CCC[C@H](c2ccnc(Nc3ncccn3)n2)C1.

What is the InChIKey of 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The InChIKey is LDLINGLFZBNJKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23FN6O/c23-18-7-4-16(5-8-18)6-9-20(30)29-14-1-3-17(15-29)19-10-13-26-22(27-19)28-21-24-11-2-12-25-21/h2,4-5,7-8,10-13,17H,1,3,6,9,14-15H2,(H,24,25,26,27,28)/t17-/m0/s1.

What are the key properties of 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 406.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95838020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).