2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one

C20H24FN5O3S2 — CID 169025848

About 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one

2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one (PubChem CID 169025848) has the molecular formula C20H24FN5O3S2 and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one
• PubChem CID: 169025848
• Molecular Formula: C20H24FN5O3S2
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.13
• IUPAC Name: 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one
• SMILES: Cc1c(-c2nc(N[C@H]3CCN(S(C)(=O)=O)C[C@H]3C)ncc2F)sc2c1C(=O)NC21CC1
• InChI: InChI=1S/C20H24FN5O3S2/c1-10-9-26(31(3,28)29)7-4-13(10)23-19-22-8-12(21)15(24-19)16-11(2)14-17(30-16)20(5-6-20)25-18(14)27/h8,10,13H,4-7,9H2,1-3H3,(H,25,27)(H,22,23,24)/t10-,13+/m1/s1
• InChIKey: FWCSARUMHCBVMJ-MFKMUULPSA-N
• XLogP: 2.47
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one?

The IUPAC name of 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one (CID 169025848) is 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one.

What is the SMILES notation for 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one?

The canonical SMILES for 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one is Cc1c(-c2nc(N[C@H]3CCN(S(C)(=O)=O)C[C@H]3C)ncc2F)sc2c1C(=O)NC21CC1.

What is the InChIKey of 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one?

The InChIKey is FWCSARUMHCBVMJ-MFKMUULPSA-N. The full InChI is InChI=1S/C20H24FN5O3S2/c1-10-9-26(31(3,28)29)7-4-13(10)23-19-22-8-12(21)15(24-19)16-11(2)14-17(30-16)20(5-6-20)25-18(14)27/h8,10,13H,4-7,9H2,1-3H3,(H,25,27)(H,22,23,24)/t10-,13+/m1/s1.

What are the key properties of 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one?

2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one has a molecular weight of 465.58 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 169025848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).