[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone

C33H38F2N10O4S — CID 69012383

About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone (PubChem CID 69012383) has the molecular formula C33H38F2N10O4S and a molecular weight of 708.80 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone
• PubChem CID: 69012383
• Molecular Formula: C33H38F2N10O4S
• Molecular Weight: 708.80 g/mol
• Exact Mass: 708.28
• IUPAC Name: [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1.Nc1nc(NC2CCNCC2)ncc1C(=O)c1ccccc1F
• InChI: InChI=1S/C17H20FN5O3S.C16H18FN5O/c1-27(25,26)23-8-6-11(7-9-23)21-17-20-10-13(16(19)22-17)15(24)12-4-2-3-5-14(12)18;17-13-4-2-1-3-11(13)14(23)12-9-20-16(22-15(12)18)21-10-5-7-19-8-6-10/h2-5,10-11H,6-9H2,1H3,(H3,19,20,21,22);1-4,9-10,19H,5-8H2,(H3,18,20,21,22)
• InChIKey: TYOSYQHKTDCCBS-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 211.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.80
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone?

The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone (CID 69012383) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone.

What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone?

The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone is CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1.Nc1nc(NC2CCNCC2)ncc1C(=O)c1ccccc1F.

What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone?

The InChIKey is TYOSYQHKTDCCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S.C16H18FN5O/c1-27(25,26)23-8-6-11(7-9-23)21-17-20-10-13(16(19)22-17)15(24)12-4-2-3-5-14(12)18;17-13-4-2-1-3-11(13)14(23)12-9-20-16(22-15(12)18)21-10-5-7-19-8-6-10/h2-5,10-11H,6-9H2,1H3,(H3,19,20,21,22);1-4,9-10,19H,5-8H2,(H3,18,20,21,22).

What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone?

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone has a molecular weight of 708.80 g/mol, XLogP of 2.86, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 69012383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).