3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol

C22H28N6O3S — CID 118628195

IUPAC3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol
SMILESO=S(=O)(c1cc(NCCCO)nc(Nc2cc(-c3ccccc3)[nH]n2)c1)N1CCCCC1
InChIInChI=1S/C22H28N6O3S/c29-13-7-10-23-20-14-18(32(30,31)28-11-5-2-6-12-28)15-21(24-20)25-22-16-19(26-27-22)17-8-3-1-4-9-17/h1,3-4,8-9,14-16,29H,2,5-7,10-13H2,(H3,23,24,25,26,27)
InChIKeyIZEAAILWXMRMMR-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.18
Rot. Bonds9

About 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol

3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol (PubChem CID 118628195) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol
PubChem CID118628195
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol
SMILESO=S(=O)(c1cc(NCCCO)nc(Nc2cc(-c3ccccc3)[nH]n2)c1)N1CCCCC1
InChIInChI=1S/C22H28N6O3S/c29-13-7-10-23-20-14-18(32(30,31)28-11-5-2-6-12-28)15-21(24-20)25-22-16-19(26-27-22)17-8-3-1-4-9-17/h1,3-4,8-9,14-16,29H,2,5-7,10-13H2,(H3,23,24,25,26,27)
InChIKeyIZEAAILWXMRMMR-UHFFFAOYSA-N
XLogP3.18
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N,6-N-bis(5-phenyl-1H-pyrazol-3-yl)pyridine-2,6-diamine
CID 139220875
6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 108775001
N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56666663
3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid
CID 122048163
4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol
CID 118642005
6-methyl-2-phenyl-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 10131417
2-[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)amino]ethoxy]ethanol
CID 4792805
2-(2-phenylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 26252662
N-benzyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268156
N-butyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268149
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
2-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 52565659

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol (CID 118628195) is 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol is O=S(=O)(c1cc(NCCCO)nc(Nc2cc(-c3ccccc3)[nH]n2)c1)N1CCCCC1.
What is the InChIKey of 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol?
The InChIKey is IZEAAILWXMRMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c29-13-7-10-23-20-14-18(32(30,31)28-11-5-2-6-12-28)15-21(24-20)25-22-16-19(26-27-22)17-8-3-1-4-9-17/h1,3-4,8-9,14-16,29H,2,5-7,10-13H2,(H3,23,24,25,26,27).
What are the key properties of 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol?
3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol has a molecular weight of 456.57 g/mol, XLogP of 3.18, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-piperidin-1-ylsulfonyl-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 118628195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).