3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide

C25H22N8O — CID 46879438

IUPAC3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1
InChIInChI=1S/C25H22N8O/c1-15-7-8-17(24(34)30-18-9-10-27-16(2)11-18)12-20(15)32-25-31-19-5-3-4-6-21(19)33(25)23-13-22(26)28-14-29-23/h3-14H,1-2H3,(H,31,32)(H2,26,28,29)(H,27,30,34)
InChIKeyDBHCVYPQRZQCEG-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.41
Rot. Bonds5

About 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide

3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide (PubChem CID 46879438) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide
PubChem CID46879438
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1
InChIInChI=1S/C25H22N8O/c1-15-7-8-17(24(34)30-18-9-10-27-16(2)11-18)12-20(15)32-25-31-19-5-3-4-6-21(19)33(25)23-13-22(26)28-14-29-23/h3-14H,1-2H3,(H,31,32)(H2,26,28,29)(H,27,30,34)
InChIKeyDBHCVYPQRZQCEG-UHFFFAOYSA-N
XLogP4.41
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide?
The IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide (CID 46879438) is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide.
What is the SMILES notation for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide?
The canonical SMILES for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide is Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1.
What is the InChIKey of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide?
The InChIKey is DBHCVYPQRZQCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-15-7-8-17(24(34)30-18-9-10-27-16(2)11-18)12-20(15)32-25-31-19-5-3-4-6-21(19)33(25)23-13-22(26)28-14-29-23/h3-14H,1-2H3,(H,31,32)(H2,26,28,29)(H,27,30,34).
What are the key properties of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide?
3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide has a molecular weight of 450.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-(2-methyl-4-pyridinyl)benzamide is sourced from PubChem (CID 46879438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).