(1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid

C22H27N5O5 — CID 154922742

IUPAC(1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid
SMILESCc1c(CNC(=O)[C@H]2CC[C@@H](O)[C@H](Nc3ccnc(N)n3)C2)oc2ccccc12.O=CO
InChIInChI=1S/C21H25N5O3.CH2O2/c1-12-14-4-2-3-5-17(14)29-18(12)11-24-20(28)13-6-7-16(27)15(10-13)25-19-8-9-23-21(22)26-19;2-1-3/h2-5,8-9,13,15-16,27H,6-7,10-11H2,1H3,(H,24,28)(H3,22,23,25,26);1H,(H,2,3)/t13-,15+,16+;/m0./s1
InChIKeyYLOLQTBZLBJEGF-QALYCTJVSA-N
MW441.49 g/mol
LogP2.07
Rot. Bonds5

About (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid

(1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 154922742) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid
PubChem CID154922742
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name(1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid
SMILESCc1c(CNC(=O)[C@H]2CC[C@@H](O)[C@H](Nc3ccnc(N)n3)C2)oc2ccccc12.O=CO
InChIInChI=1S/C21H25N5O3.CH2O2/c1-12-14-4-2-3-5-17(14)29-18(12)11-24-20(28)13-6-7-16(27)15(10-13)25-19-8-9-23-21(22)26-19;2-1-3/h2-5,8-9,13,15-16,27H,6-7,10-11H2,1H3,(H,24,28)(H3,22,23,25,26);1H,(H,2,3)/t13-,15+,16+;/m0./s1
InChIKeyYLOLQTBZLBJEGF-QALYCTJVSA-N
XLogP2.07
TPSA163.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid with MolForge

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Related Compounds

(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide
CID 135089831
3-amino-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119789555
(3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97279115
(3R)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97279114
4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119789564
2-(cyclopropylmethylamino)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide;hydrochloride
CID 119789569
2-amino-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 83620719
2-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 91834584
N-[4-[(3-methyl-1-benzofuran-2-yl)methylcarbamoyl]cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 169417784
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119754048
N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride
CID 143612119
formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide
CID 155972571

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid?
The IUPAC name of (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid (CID 154922742) is (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid.
What is the SMILES notation for (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid?
The canonical SMILES for (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid is Cc1c(CNC(=O)[C@H]2CC[C@@H](O)[C@H](Nc3ccnc(N)n3)C2)oc2ccccc12.O=CO.
What is the InChIKey of (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid?
The InChIKey is YLOLQTBZLBJEGF-QALYCTJVSA-N. The full InChI is InChI=1S/C21H25N5O3.CH2O2/c1-12-14-4-2-3-5-17(14)29-18(12)11-24-20(28)13-6-7-16(27)15(10-13)25-19-8-9-23-21(22)26-19;2-1-3/h2-5,8-9,13,15-16,27H,6-7,10-11H2,1H3,(H,24,28)(H3,22,23,25,26);1H,(H,2,3)/t13-,15+,16+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid?
(1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 441.49 g/mol, XLogP of 2.07, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[(2-aminopyrimidin-4-yl)amino]-4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 154922742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).