[4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

C43H56ClF4N11O9S2 — CID 159957586

About [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

[4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (PubChem CID 159957586) has the molecular formula C43H56ClF4N11O9S2 and a molecular weight of 1046.57 g/mol. Its IUPAC name is [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
• PubChem CID: 159957586
• Molecular Formula: C43H56ClF4N11O9S2
• Molecular Weight: 1046.57 g/mol
• Exact Mass: 1045.33
• IUPAC Name: [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
• SMILES: COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCCl)CC2)nc1N.COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCN[C@H](C)CO)CC2)nc1N
• InChI: InChI=1S/C23H32F2N6O5S.C20H24ClF2N5O4S/c1-14(13-32)27-8-3-11-37(34,35)31-9-6-15(7-10-31)29-23-28-12-16(22(26)30-23)21(33)19-18(36-2)5-4-17(24)20(19)25;1-32-15-4-3-14(22)17(23)16(15)18(29)13-11-25-20(27-19(13)24)26-12-5-8-28(9-6-12)33(30,31)10-2-7-21/h4-5,12,14-15,27,32H,3,6-11,13H2,1-2H3,(H3,26,28,29,30);3-4,11-12H,2,5-10H2,1H3,(H3,24,25,26,27)/t14-;/m1./s1
• InChIKey: OCXIJIKONUINIW-PFEQFJNWSA-N
• XLogP: 3.55
• TPSA: 287.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.57
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?

The IUPAC name of [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (CID 159957586) is [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.

What is the SMILES notation for [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?

The canonical SMILES for [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCCl)CC2)nc1N.COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCN[C@H](C)CO)CC2)nc1N.

What is the InChIKey of [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?

The InChIKey is OCXIJIKONUINIW-PFEQFJNWSA-N. The full InChI is InChI=1S/C23H32F2N6O5S.C20H24ClF2N5O4S/c1-14(13-32)27-8-3-11-37(34,35)31-9-6-15(7-10-31)29-23-28-12-16(22(26)30-23)21(33)19-18(36-2)5-4-17(24)20(19)25;1-32-15-4-3-14(22)17(23)16(15)18(29)13-11-25-20(27-19(13)24)26-12-5-8-28(9-6-12)33(30,31)10-2-7-21/h4-5,12,14-15,27,32H,3,6-11,13H2,1-2H3,(H3,26,28,29,30);3-4,11-12H,2,5-10H2,1H3,(H3,24,25,26,27)/t14-;/m1./s1.

What are the key properties of [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?

[4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone has a molecular weight of 1046.57 g/mol, XLogP of 3.55, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 159957586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).