4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid

C23H23N5O2 — CID 69180747

IUPAC4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(NCc3cccnc3)c3c(n2)[nH]c2ccccc23)CC1
InChIInChI=1S/C23H23N5O2/c29-23(30)16-9-7-15(8-10-16)20-27-21(25-13-14-4-3-11-24-12-14)19-17-5-1-2-6-18(17)26-22(19)28-20/h1-6,11-12,15-16H,7-10,13H2,(H,29,30)(H2,25,26,27,28)
InChIKeyWQRAZWLVFLNNQL-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.48
Rot. Bonds5

About 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid

4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 69180747) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID69180747
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(NCc3cccnc3)c3c(n2)[nH]c2ccccc23)CC1
InChIInChI=1S/C23H23N5O2/c29-23(30)16-9-7-15(8-10-16)20-27-21(25-13-14-4-3-11-24-12-14)19-17-5-1-2-6-18(17)26-22(19)28-20/h1-6,11-12,15-16H,7-10,13H2,(H,29,30)(H2,25,26,27,28)
InChIKeyWQRAZWLVFLNNQL-UHFFFAOYSA-N
XLogP4.48
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
2-cyclopropyl-6-propoxy-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 82456280
4-pyridin-3-ylcyclohexane-1-carboxylic acid
CID 82282997
4-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 83822125
cis-(1R,3S)-3-(pyridin-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324252
4-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 62689674
N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide
CID 67094511
4-N-phenyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148792
N-(pyridin-3-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65333441
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476
2-cyclopropyl-6-methoxy-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 82456386
4-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 2815214

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid (CID 69180747) is 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nc(NCc3cccnc3)c3c(n2)[nH]c2ccccc23)CC1.
What is the InChIKey of 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WQRAZWLVFLNNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c29-23(30)16-9-7-15(8-10-16)20-27-21(25-13-14-4-3-11-24-12-14)19-17-5-1-2-6-18(17)26-22(19)28-20/h1-6,11-12,15-16H,7-10,13H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid?
4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69180747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).