N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C22H28N8OS — CID 122635358

IUPACN-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCC(N)CC3)n2)cc1
InChIInChI=1S/C22H28N8OS/c1-13-12-19(29-28-13)25-20-14(2)21(30-10-8-16(23)9-11-30)27-22(26-20)32-18-6-4-17(5-7-18)24-15(3)31/h4-7,12,16H,8-11,23H2,1-3H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyDMEFPJYEQKXXPW-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.60
Rot. Bonds6

About N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 122635358) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID122635358
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC NameN-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCC(N)CC3)n2)cc1
InChIInChI=1S/C22H28N8OS/c1-13-12-19(29-28-13)25-20-14(2)21(30-10-8-16(23)9-11-30)27-22(26-20)32-18-6-4-17(5-7-18)24-15(3)31/h4-7,12,16H,8-11,23H2,1-3H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyDMEFPJYEQKXXPW-UHFFFAOYSA-N
XLogP3.60
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635404
N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 122625482
N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363561
N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635366
2-[1-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylacetamide
CID 134363206
2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 134363308
N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363606
N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363249
N-[4-[5-chloro-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363630
N-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625474
methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid
CID 155355366
N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363508

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 122635358) is N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCC(N)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is DMEFPJYEQKXXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-13-12-19(29-28-13)25-20-14(2)21(30-10-8-16(23)9-11-30)27-22(26-20)32-18-6-4-17(5-7-18)24-15(3)31/h4-7,12,16H,8-11,23H2,1-3H3,(H,24,31)(H2,25,26,27,28,29).
What are the key properties of N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 452.59 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 122635358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).