N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide

C18H20N6O4S — CID 150917194

IUPACN-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)c2nc(CO)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIInChI=1S/C18H20N6O4S/c1-3-17(26)19-12-4-6-14(7-5-12)29(27,28)18-20-13(10-25)9-15(22-18)21-16-8-11(2)23-24-16/h4-9,25H,3,10H2,1-2H3,(H,19,26)(H2,20,21,22,23,24)
InChIKeyLDGGDQGDDGLFBL-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.93
Rot. Bonds7

About N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide

N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide (PubChem CID 150917194) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide
PubChem CID150917194
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC NameN-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)c2nc(CO)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIInChI=1S/C18H20N6O4S/c1-3-17(26)19-12-4-6-14(7-5-12)29(27,28)18-20-13(10-25)9-15(22-18)21-16-8-11(2)23-24-16/h4-9,25H,3,10H2,1-2H3,(H,19,26)(H2,20,21,22,23,24)
InChIKeyLDGGDQGDDGLFBL-UHFFFAOYSA-N
XLogP1.93
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]acetamide
CID 150030312
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10411569
N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10254680
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10345093
4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol
CID 118642005
N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 25073979
N-[4-[4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 161481941
6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-methylsulfonylpyrimidin-4-amine
CID 90161199
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316969
N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 23545849
N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen
CID 159668654
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]oxyphenyl]butanamide
CID 147110336

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide?
The IUPAC name of N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide (CID 150917194) is N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide?
The canonical SMILES for N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)c2nc(CO)cc(Nc3cc(C)[nH]n3)n2)cc1.
What is the InChIKey of N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide?
The InChIKey is LDGGDQGDDGLFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-3-17(26)19-12-4-6-14(7-5-12)29(27,28)18-20-13(10-25)9-15(22-18)21-16-8-11(2)23-24-16/h4-9,25H,3,10H2,1-2H3,(H,19,26)(H2,20,21,22,23,24).
What are the key properties of N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide?
N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide has a molecular weight of 416.46 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 150917194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).