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

C26H35N9O2S — CID 134363561

IUPACN-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-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(N3CCN(C(=O)CCN(C)C)CC3)n2)cc1
InChIInChI=1S/C26H35N9O2S/c1-17-16-22(32-31-17)28-24-18(2)25(35-14-12-34(13-15-35)23(37)10-11-33(4)5)30-26(29-24)38-21-8-6-20(7-9-21)27-19(3)36/h6-9,16H,10-15H2,1-5H3,(H,27,36)(H2,28,29,30,31,32)
InChIKeyXIWJJIPYMRRDRQ-UHFFFAOYSA-N
MW537.69 g/mol
LogP3.27
Rot. Bonds9

About 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

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 (PubChem CID 134363561) has the molecular formula C26H35N9O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID134363561
Molecular FormulaC26H35N9O2S
Molecular Weight537.69 g/mol
Exact Mass537.26
IUPAC NameN-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-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(N3CCN(C(=O)CCN(C)C)CC3)n2)cc1
InChIInChI=1S/C26H35N9O2S/c1-17-16-22(32-31-17)28-24-18(2)25(35-14-12-34(13-15-35)23(37)10-11-33(4)5)30-26(29-24)38-21-8-6-20(7-9-21)27-19(3)36/h6-9,16H,10-15H2,1-5H3,(H,27,36)(H2,28,29,30,31,32)
InChIKeyXIWJJIPYMRRDRQ-UHFFFAOYSA-N
XLogP3.27
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCN(C(=O)CCN(C)C)CC3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is XIWJJIPYMRRDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2S/c1-17-16-22(32-31-17)28-24-18(2)25(35-14-12-34(13-15-35)23(37)10-11-33(4)5)30-26(29-24)38-21-8-6-20(7-9-21)27-19(3)36/h6-9,16H,10-15H2,1-5H3,(H,27,36)(H2,28,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 537.69 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134363561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).