[4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

C38H47ClF2N10O6S — CID 162243067

About [4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

[4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 162243067) has the molecular formula C38H47ClF2N10O6S and a molecular weight of 845.37 g/mol. Its IUPAC name is [4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
• PubChem CID: 162243067
• Molecular Formula: C38H47ClF2N10O6S
• Molecular Weight: 845.37 g/mol
• Exact Mass: 844.31
• IUPAC Name: [4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
• SMILES: COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCCCl)CC2)nc1N.COc1ccc(F)cc1C(=O)c1cnc(NC2CCNCC2)nc1N
• InChI: InChI=1S/C21H27ClFN5O4S.C17H20FN5O2/c1-32-18-5-4-14(23)12-16(18)19(29)17-13-25-21(27-20(17)24)26-15-6-9-28(10-7-15)33(30,31)11-3-2-8-22;1-25-14-3-2-10(18)8-12(14)15(24)13-9-21-17(23-16(13)19)22-11-4-6-20-7-5-11/h4-5,12-13,15H,2-3,6-11H2,1H3,(H3,24,25,26,27);2-3,8-9,11,20H,4-7H2,1H3,(H3,19,21,22,23)
• InChIKey: ZWYRYXRQTPQULO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 229.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.37
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?

The IUPAC name of [4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 162243067) is [4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.

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

The canonical SMILES for [4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCCCl)CC2)nc1N.COc1ccc(F)cc1C(=O)c1cnc(NC2CCNCC2)nc1N.

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

The InChIKey is ZWYRYXRQTPQULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O4S.C17H20FN5O2/c1-32-18-5-4-14(23)12-16(18)19(29)17-13-25-21(27-20(17)24)26-15-6-9-28(10-7-15)33(30,31)11-3-2-8-22;1-25-14-3-2-10(18)8-12(14)15(24)13-9-21-17(23-16(13)19)22-11-4-6-20-7-5-11/h4-5,12-13,15H,2-3,6-11H2,1H3,(H3,24,25,26,27);2-3,8-9,11,20H,4-7H2,1H3,(H3,19,21,22,23).

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

[4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 845.37 g/mol, XLogP of 4.26, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 162243067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).