(2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one

C27H28FN5O4S — CID 135260851

About (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one

(2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one (PubChem CID 135260851) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
• PubChem CID: 135260851
• Molecular Formula: C27H28FN5O4S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.18
• IUPAC Name: (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
• SMILES: Cc1c[nH]c2ncnc(Oc3ccc(C[C@H](N)C(=O)N4CCC(S(=O)(=O)c5ccccc5)CC4)cc3F)c12
• InChI: InChI=1S/C27H28FN5O4S/c1-17-15-30-25-24(17)26(32-16-31-25)37-23-8-7-18(13-21(23)28)14-22(29)27(34)33-11-9-20(10-12-33)38(35,36)19-5-3-2-4-6-19/h2-8,13,15-16,20,22H,9-12,14,29H2,1H3,(H,30,31,32)/t22-/m0/s1
• InChIKey: HQABOYYMKYBAQF-QFIPXVFZSA-N
• XLogP: 3.53
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one?

The IUPAC name of (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one (CID 135260851) is (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one is Cc1c[nH]c2ncnc(Oc3ccc(C[C@H](N)C(=O)N4CCC(S(=O)(=O)c5ccccc5)CC4)cc3F)c12.

What is the InChIKey of (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one?

The InChIKey is HQABOYYMKYBAQF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-17-15-30-25-24(17)26(32-16-31-25)37-23-8-7-18(13-21(23)28)14-22(29)27(34)33-11-9-20(10-12-33)38(35,36)19-5-3-2-4-6-19/h2-8,13,15-16,20,22H,9-12,14,29H2,1H3,(H,30,31,32)/t22-/m0/s1.

What are the key properties of (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one?

(2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one has a molecular weight of 537.62 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 135260851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).