N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

C27H28N8O4S — CID 59674141

IUPACN-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(CC(=O)Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)on1
InChIInChI=1S/C27H28N8O4S/c1-17-13-21(39-33-17)15-25(36)32-27-30-22-14-20(9-10-23(22)35(27)3)34(2)24-11-12-28-26(31-24)29-19-7-5-18(6-8-19)16-40(4,37)38/h5-14H,15-16H2,1-4H3,(H,28,29,31)(H,30,32,36)
InChIKeyCJOMUDYLZZJNNT-UHFFFAOYSA-N
MW560.64 g/mol
LogP3.90
Rot. Bonds9

About N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 59674141) has the molecular formula C27H28N8O4S and a molecular weight of 560.64 g/mol. Its IUPAC name is N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
PubChem CID59674141
Molecular FormulaC27H28N8O4S
Molecular Weight560.64 g/mol
Exact Mass560.20
IUPAC NameN-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(CC(=O)Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)on1
InChIInChI=1S/C27H28N8O4S/c1-17-13-21(39-33-17)15-25(36)32-27-30-22-14-20(9-10-23(22)35(27)3)34(2)24-11-12-28-26(31-24)29-19-7-5-18(6-8-19)16-40(4,37)38/h5-14H,15-16H2,1-4H3,(H,28,29,31)(H,30,32,36)
InChIKeyCJOMUDYLZZJNNT-UHFFFAOYSA-N
XLogP3.90
TPSA148.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The IUPAC name of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 59674141) is N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is Cc1cc(CC(=O)Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)on1.
What is the InChIKey of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is CJOMUDYLZZJNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O4S/c1-17-13-21(39-33-17)15-25(36)32-27-30-22-14-20(9-10-23(22)35(27)3)34(2)24-11-12-28-26(31-24)29-19-7-5-18(6-8-19)16-40(4,37)38/h5-14H,15-16H2,1-4H3,(H,28,29,31)(H,30,32,36).
What are the key properties of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 560.64 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 59674141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).