4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride

C24H26Cl2FN5O2S — CID 54601469

IUPAC4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride
SMILESNc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCC2CCCN(Cc3ccc(S(=O)(=O)F)cc3)C2)n1
InChIInChI=1S/C24H26Cl2FN5O2S/c25-19-9-6-17(12-20(19)26)22-21(30-24(29)31-23(22)28)10-5-15-2-1-11-32(13-15)14-16-3-7-18(8-4-16)35(27,33)34/h3-4,6-9,12,15H,1-2,5,10-11,13-14H2,(H4,28,29,30,31)
InChIKeyWXWKGUFDFYHFFI-UHFFFAOYSA-N
MW538.48 g/mol
LogP5.12
Rot. Bonds7

About 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride

4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride (PubChem CID 54601469) has the molecular formula C24H26Cl2FN5O2S and a molecular weight of 538.48 g/mol. Its IUPAC name is 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride
PubChem CID54601469
Molecular FormulaC24H26Cl2FN5O2S
Molecular Weight538.48 g/mol
Exact Mass537.12
IUPAC Name4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride
SMILESNc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCC2CCCN(Cc3ccc(S(=O)(=O)F)cc3)C2)n1
InChIInChI=1S/C24H26Cl2FN5O2S/c25-19-9-6-17(12-20(19)26)22-21(30-24(29)31-23(22)28)10-5-15-2-1-11-32(13-15)14-16-3-7-18(8-4-16)35(27,33)34/h3-4,6-9,12,15H,1-2,5,10-11,13-14H2,(H4,28,29,30,31)
InChIKeyWXWKGUFDFYHFFI-UHFFFAOYSA-N
XLogP5.12
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride (CID 54601469) is 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride is Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCC2CCCN(Cc3ccc(S(=O)(=O)F)cc3)C2)n1.
What is the InChIKey of 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride?
The InChIKey is WXWKGUFDFYHFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O2S/c25-19-9-6-17(12-20(19)26)22-21(30-24(29)31-23(22)28)10-5-15-2-1-11-32(13-15)14-16-3-7-18(8-4-16)35(27,33)34/h3-4,6-9,12,15H,1-2,5,10-11,13-14H2,(H4,28,29,30,31).
What are the key properties of 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride?
4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride has a molecular weight of 538.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 54601469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).