cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C28H30N6O2S — CID 149393469

About cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 149393469) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 149393469
• Molecular Formula: C28H30N6O2S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.22
• IUPAC Name: cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• SMILES: CS(=O)Cc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
• InChI: InChI=1S/C28H30N6O2S/c1-37(36)18-24-16-30-26(22-11-8-19-5-2-3-6-21(19)15-22)34(24)25-12-13-29-28(32-25)31-23-7-4-14-33(17-23)27(35)20-9-10-20/h2-3,5-6,8,11-13,15-16,20,23H,4,7,9-10,14,17-18H2,1H3,(H,29,31,32)/t23-,37?/m0/s1
• InChIKey: YNZIRRGOYGONQV-FZBBVYCTSA-N
• XLogP: 4.17
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 149393469) is cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone is CS(=O)Cc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1.

What is the InChIKey of cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is YNZIRRGOYGONQV-FZBBVYCTSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-37(36)18-24-16-30-26(22-11-8-19-5-2-3-6-21(19)15-22)34(24)25-12-13-29-28(32-25)31-23-7-4-14-33(17-23)27(35)20-9-10-20/h2-3,5-6,8,11-13,15-16,20,23H,4,7,9-10,14,17-18H2,1H3,(H,29,31,32)/t23-,37?/m0/s1.

What are the key properties of cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 514.66 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 149393469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).