2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid

C27H31ClN8O2 — CID 129245592

IUPAC2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESCc1nc(Cl)cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)O)C(C(C)(C)C)C5)ccn4)[nH]c3c2)n1
InChIInChI=1S/C27H31ClN8O2/c1-16-30-20(13-23(28)31-16)18-5-6-19-21(12-18)33-25(32-19)34-24-11-17(7-8-29-24)14-35-9-10-36(26(37)38)22(15-35)27(2,3)4/h5-8,11-13,22H,9-10,14-15H2,1-4H3,(H,37,38)(H2,29,32,33,34)
InChIKeyKNZFHYNWJLQKCI-UHFFFAOYSA-N
MW535.05 g/mol
LogP5.33
Rot. Bonds5

About 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid (PubChem CID 129245592) has the molecular formula C27H31ClN8O2 and a molecular weight of 535.05 g/mol. Its IUPAC name is 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid
PubChem CID129245592
Molecular FormulaC27H31ClN8O2
Molecular Weight535.05 g/mol
Exact Mass534.23
IUPAC Name2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESCc1nc(Cl)cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)O)C(C(C)(C)C)C5)ccn4)[nH]c3c2)n1
InChIInChI=1S/C27H31ClN8O2/c1-16-30-20(13-23(28)31-16)18-5-6-19-21(12-18)33-25(32-19)34-24-11-17(7-8-29-24)14-35-9-10-36(26(37)38)22(15-35)27(2,3)4/h5-8,11-13,22H,9-10,14-15H2,1-4H3,(H,37,38)(H2,29,32,33,34)
InChIKeyKNZFHYNWJLQKCI-UHFFFAOYSA-N
XLogP5.33
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

Bay-985
CID 145925685
1-[4-[[2-[[6-[2-(dimethylamino)pyridin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479140
6-tert-Butyl-2-[4-(3-chloro-pyridin-2-yl)-piperazin-1-yl]-1H-benzoimidazole
CID 11682182
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-phenylacetamide
CID 46868352
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(3-chlorophenyl)acetamide
CID 46868504
4-(6-chloro-7-(4-(1-phenylethyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethylaniline
CID 46868648
1-[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 60142335
6-N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
CID 67383148
2-[4-[6-[[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 67383253
4-N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]-2-N,2-N,6-trimethylpyrimidine-2,4-diamine
CID 68235185
2-[1-[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]acetic acid
CID 70355830
N-[3-[6-(6-chloro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76317863

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid (CID 129245592) is 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid is Cc1nc(Cl)cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)O)C(C(C)(C)C)C5)ccn4)[nH]c3c2)n1.
What is the InChIKey of 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is KNZFHYNWJLQKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O2/c1-16-30-20(13-23(28)31-16)18-5-6-19-21(12-18)33-25(32-19)34-24-11-17(7-8-29-24)14-35-9-10-36(26(37)38)22(15-35)27(2,3)4/h5-8,11-13,22H,9-10,14-15H2,1-4H3,(H,37,38)(H2,29,32,33,34).
What are the key properties of 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 535.05 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 129245592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).