6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine

C21H21FN10O2S — CID 122349687

IUPAC6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
SMILESCc1ccnc(Nc2cc(N3CCN(S(=O)(=O)c4ccc(F)c(-c5nn[nH]n5)c4)CC3)ncn2)c1
InChIInChI=1S/C21H21FN10O2S/c1-14-4-5-23-18(10-14)26-19-12-20(25-13-24-19)31-6-8-32(9-7-31)35(33,34)15-2-3-17(22)16(11-15)21-27-29-30-28-21/h2-5,10-13H,6-9H2,1H3,(H,23,24,25,26)(H,27,28,29,30)
InChIKeyHUKUMMMAOFEOBW-UHFFFAOYSA-N
MW496.53 g/mol
LogP1.75
Rot. Bonds6

About 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine

6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine (PubChem CID 122349687) has the molecular formula C21H21FN10O2S and a molecular weight of 496.53 g/mol. Its IUPAC name is 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
PubChem CID122349687
Molecular FormulaC21H21FN10O2S
Molecular Weight496.53 g/mol
Exact Mass496.16
IUPAC Name6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
SMILESCc1ccnc(Nc2cc(N3CCN(S(=O)(=O)c4ccc(F)c(-c5nn[nH]n5)c4)CC3)ncn2)c1
InChIInChI=1S/C21H21FN10O2S/c1-14-4-5-23-18(10-14)26-19-12-20(25-13-24-19)31-6-8-32(9-7-31)35(33,34)15-2-3-17(22)16(11-15)21-27-29-30-28-21/h2-5,10-13H,6-9H2,1H3,(H,23,24,25,26)(H,27,28,29,30)
InChIKeyHUKUMMMAOFEOBW-UHFFFAOYSA-N
XLogP1.75
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(5-methyl-2-pyridinyl)pyridazin-3-amine
CID 122351561
6-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122349411
4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122314879
3-(3,5-dimethylpyrazol-1-yl)-6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 122339408
6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 122334241
6-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122349652
6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
CID 122348991
6-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122349438
4-[5-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 122355814
6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122349718
6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
CID 122349016
2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122350552

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine (CID 122349687) is 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine is Cc1ccnc(Nc2cc(N3CCN(S(=O)(=O)c4ccc(F)c(-c5nn[nH]n5)c4)CC3)ncn2)c1.
What is the InChIKey of 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine?
The InChIKey is HUKUMMMAOFEOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN10O2S/c1-14-4-5-23-18(10-14)26-19-12-20(25-13-24-19)31-6-8-32(9-7-31)35(33,34)15-2-3-17(22)16(11-15)21-27-29-30-28-21/h2-5,10-13H,6-9H2,1H3,(H,23,24,25,26)(H,27,28,29,30).
What are the key properties of 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine?
6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine has a molecular weight of 496.53 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 122349687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).