1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

C26H29ClFN5O3S — CID 59242877

About 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (PubChem CID 59242877) has the molecular formula C26H29ClFN5O3S and a molecular weight of 546.07 g/mol. Its IUPAC name is 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• PubChem CID: 59242877
• Molecular Formula: C26H29ClFN5O3S
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.17
• IUPAC Name: 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• SMILES: O=S(=O)(c1ccc(Nc2nccc(-c3ccc(Cl)c(F)c3)n2)cc1)N1CCC(O)(CN2CCCC2)CC1
• InChI: InChI=1S/C26H29ClFN5O3S/c27-22-8-3-19(17-23(22)28)24-9-12-29-25(31-24)30-20-4-6-21(7-5-20)37(35,36)33-15-10-26(34,11-16-33)18-32-13-1-2-14-32/h3-9,12,17,34H,1-2,10-11,13-16,18H2,(H,29,30,31)
• InChIKey: YBPSODKRMMGEIN-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?

The IUPAC name of 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (CID 59242877) is 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.

What is the SMILES notation for 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?

The canonical SMILES for 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is O=S(=O)(c1ccc(Nc2nccc(-c3ccc(Cl)c(F)c3)n2)cc1)N1CCC(O)(CN2CCCC2)CC1.

What is the InChIKey of 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?

The InChIKey is YBPSODKRMMGEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O3S/c27-22-8-3-19(17-23(22)28)24-9-12-29-25(31-24)30-20-4-6-21(7-5-20)37(35,36)33-15-10-26(34,11-16-33)18-32-13-1-2-14-32/h3-9,12,17,34H,1-2,10-11,13-16,18H2,(H,29,30,31).

What are the key properties of 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?

1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol has a molecular weight of 546.07 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(4-chloro-3-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 59242877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).