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

C21H26N8OS — CID 10094689

IUPACN-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C21H26N8OS/c1-14-12-19(27-26-14)23-18-13-20(29-10-8-28(3)9-11-29)25-21(24-18)31-17-6-4-16(5-7-17)22-15(2)30/h4-7,12-13H,8-11H2,1-3H3,(H,22,30)(H2,23,24,25,26,27)
InChIKeyMVQSZXIVEQECJQ-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.11
Rot. Bonds6

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

N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 10094689) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID10094689
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC NameN-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C21H26N8OS/c1-14-12-19(27-26-14)23-18-13-20(29-10-8-28(3)9-11-29)25-21(24-18)31-17-6-4-16(5-7-17)22-15(2)30/h4-7,12-13H,8-11H2,1-3H3,(H,22,30)(H2,23,24,25,26,27)
InChIKeyMVQSZXIVEQECJQ-UHFFFAOYSA-N
XLogP3.11
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 10094689) is N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is MVQSZXIVEQECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-14-12-19(27-26-14)23-18-13-20(29-10-8-28(3)9-11-29)25-21(24-18)31-17-6-4-16(5-7-17)22-15(2)30/h4-7,12-13H,8-11H2,1-3H3,(H,22,30)(H2,23,24,25,26,27).
What are the key properties of N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 438.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 10094689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).