N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide

C22H23N7O — CID 168827111

IUPACN-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)nc([C@H]1CCC[C@@H](Nc3ncc(C#N)cn3)C1)n2C
InChIInChI=1S/C22H23N7O/c1-3-20(30)26-17-7-8-19-18(10-17)28-21(29(19)2)15-5-4-6-16(9-15)27-22-24-12-14(11-23)13-25-22/h3,7-8,10,12-13,15-16H,1,4-6,9H2,2H3,(H,26,30)(H,24,25,27)/t15-,16+/m0/s1
InChIKeyMHQVJWDTMCJLKX-JKSUJKDBSA-N
MW401.47 g/mol
LogP3.50
Rot. Bonds5

About N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide

N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide (PubChem CID 168827111) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide
PubChem CID168827111
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC NameN-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)nc([C@H]1CCC[C@@H](Nc3ncc(C#N)cn3)C1)n2C
InChIInChI=1S/C22H23N7O/c1-3-20(30)26-17-7-8-19-18(10-17)28-21(29(19)2)15-5-4-6-16(9-15)27-22-24-12-14(11-23)13-25-22/h3,7-8,10,12-13,15-16H,1,4-6,9H2,2H3,(H,26,30)(H,24,25,27)/t15-,16+/m0/s1
InChIKeyMHQVJWDTMCJLKX-JKSUJKDBSA-N
XLogP3.50
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide?
The IUPAC name of N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide (CID 168827111) is N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)nc([C@H]1CCC[C@@H](Nc3ncc(C#N)cn3)C1)n2C.
What is the InChIKey of N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide?
The InChIKey is MHQVJWDTMCJLKX-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H23N7O/c1-3-20(30)26-17-7-8-19-18(10-17)28-21(29(19)2)15-5-4-6-16(9-15)27-22-24-12-14(11-23)13-25-22/h3,7-8,10,12-13,15-16H,1,4-6,9H2,2H3,(H,26,30)(H,24,25,27)/t15-,16+/m0/s1.
What are the key properties of N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide?
N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 168827111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).