methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate

C21H23N7O2 — CID 134528619

IUPACmethyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C21H23N7O2/c1-30-21(29)19-12(10-22)8-18(27-15-5-3-2-4-14(15)23)28-20(19)26-13-6-7-16-17(9-13)25-11-24-16/h6-9,11,14-15H,2-5,23H2,1H3,(H,24,25)(H2,26,27,28)/t14-,15+/m0/s1
InChIKeyFEAFMMKYKFXBAK-LSDHHAIUSA-N
MW405.46 g/mol
LogP3.04
Rot. Bonds5

About methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate

methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate (PubChem CID 134528619) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate
PubChem CID134528619
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Namemethyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C21H23N7O2/c1-30-21(29)19-12(10-22)8-18(27-15-5-3-2-4-14(15)23)28-20(19)26-13-6-7-16-17(9-13)25-11-24-16/h6-9,11,14-15H,2-5,23H2,1H3,(H,24,25)(H2,26,27,28)/t14-,15+/m0/s1
InChIKeyFEAFMMKYKFXBAK-LSDHHAIUSA-N
XLogP3.04
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate (CID 134528619) is methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate is COC(=O)c1c(C#N)cc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2nc[nH]c2c1.
What is the InChIKey of methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate?
The InChIKey is FEAFMMKYKFXBAK-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-30-21(29)19-12(10-22)8-18(27-15-5-3-2-4-14(15)23)28-20(19)26-13-6-7-16-17(9-13)25-11-24-16/h6-9,11,14-15H,2-5,23H2,1H3,(H,24,25)(H2,26,27,28)/t14-,15+/m0/s1.
What are the key properties of methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate?
methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate is sourced from PubChem (CID 134528619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).