2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid

C42H39N9O6 — CID 25125007

IUPAC2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NCc2ccccn2)nc(C2CC(c3cc(C(=O)O)cc(NCc4ccccn4)n3)CC(c3cc(C(=O)O)cc(NCc4ccccn4)n3)C2)c1
InChIInChI=1S/C42H39N9O6/c52-40(53)28-16-34(49-37(19-28)46-22-31-7-1-4-10-43-31)25-13-26(35-17-29(41(54)55)20-38(50-35)47-23-32-8-2-5-11-44-32)15-27(14-25)36-18-30(42(56)57)21-39(51-36)48-24-33-9-3-6-12-45-33/h1-12,16-21,25-27H,13-15,22-24H2,(H,46,49)(H,47,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)
InChIKeySLSFUXGPDDHVRX-UHFFFAOYSA-N
MW765.83 g/mol
LogP6.82
Rot. Bonds15

About 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid

2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid (PubChem CID 25125007) has the molecular formula C42H39N9O6 and a molecular weight of 765.83 g/mol. Its IUPAC name is 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
PubChem CID25125007
Molecular FormulaC42H39N9O6
Molecular Weight765.83 g/mol
Exact Mass765.30
IUPAC Name2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NCc2ccccn2)nc(C2CC(c3cc(C(=O)O)cc(NCc4ccccn4)n3)CC(c3cc(C(=O)O)cc(NCc4ccccn4)n3)C2)c1
InChIInChI=1S/C42H39N9O6/c52-40(53)28-16-34(49-37(19-28)46-22-31-7-1-4-10-43-31)25-13-26(35-17-29(41(54)55)20-38(50-35)47-23-32-8-2-5-11-44-32)15-27(14-25)36-18-30(42(56)57)21-39(51-36)48-24-33-9-3-6-12-45-33/h1-12,16-21,25-27H,13-15,22-24H2,(H,46,49)(H,47,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)
InChIKeySLSFUXGPDDHVRX-UHFFFAOYSA-N
XLogP6.82
TPSA225.33 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500765.83
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

2-methyl-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 113378528
2-chloro-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 43343491
N-cyclopropyl-2-phenyl-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 112851864
2,6-diphenyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 59340687
5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine
CID 174601978
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
CID 6472477
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787
3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193062
N-(furan-2-ylmethyl)-2-phenyl-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 112853936
2-(4-methylpiperazin-1-yl)-6-phenyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 112936354
methyl 4-methyl-6-(pyridin-2-ylmethylamino)pyrimidine-2-carboxylate
CID 66287616
N-(4-fluorophenyl)-2-phenyl-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 112854063

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid (CID 25125007) is 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid is O=C(O)c1cc(NCc2ccccn2)nc(C2CC(c3cc(C(=O)O)cc(NCc4ccccn4)n3)CC(c3cc(C(=O)O)cc(NCc4ccccn4)n3)C2)c1.
What is the InChIKey of 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid?
The InChIKey is SLSFUXGPDDHVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N9O6/c52-40(53)28-16-34(49-37(19-28)46-22-31-7-1-4-10-43-31)25-13-26(35-17-29(41(54)55)20-38(50-35)47-23-32-8-2-5-11-44-32)15-27(14-25)36-18-30(42(56)57)21-39(51-36)48-24-33-9-3-6-12-45-33/h1-12,16-21,25-27H,13-15,22-24H2,(H,46,49)(H,47,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57).
What are the key properties of 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid?
2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid has a molecular weight of 765.83 g/mol, XLogP of 6.82, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 25125007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).