1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride

C21H24ClN7O2 — CID 67266581

IUPAC1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride
SMILESCOc1ccc(NC(=O)N[C@@H]2CCN(C)[C@@H](c3nc4ccc(C#N)cc4[nH]3)C2)cn1.Cl
InChIInChI=1S/C21H23N7O2.ClH/c1-28-8-7-14(24-21(29)25-15-4-6-19(30-2)23-12-15)10-18(28)20-26-16-5-3-13(11-22)9-17(16)27-20;/h3-6,9,12,14,18H,7-8,10H2,1-2H3,(H,26,27)(H2,24,25,29);1H/t14-,18-;/m1./s1
InChIKeySJWKHEBARSCBOG-KEZWHQCISA-N
MW441.92 g/mol
LogP3.22
Rot. Bonds4

About 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride

1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride (PubChem CID 67266581) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride
PubChem CID67266581
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Name1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride
SMILESCOc1ccc(NC(=O)N[C@@H]2CCN(C)[C@@H](c3nc4ccc(C#N)cc4[nH]3)C2)cn1.Cl
InChIInChI=1S/C21H23N7O2.ClH/c1-28-8-7-14(24-21(29)25-15-4-6-19(30-2)23-12-15)10-18(28)20-26-16-5-3-13(11-22)9-17(16)27-20;/h3-6,9,12,14,18H,7-8,10H2,1-2H3,(H,26,27)(H2,24,25,29);1H/t14-,18-;/m1./s1
InChIKeySJWKHEBARSCBOG-KEZWHQCISA-N
XLogP3.22
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride?
The IUPAC name of 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride (CID 67266581) is 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride.
What is the SMILES notation for 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride?
The canonical SMILES for 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride is COc1ccc(NC(=O)N[C@@H]2CCN(C)[C@@H](c3nc4ccc(C#N)cc4[nH]3)C2)cn1.Cl.
What is the InChIKey of 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride?
The InChIKey is SJWKHEBARSCBOG-KEZWHQCISA-N. The full InChI is InChI=1S/C21H23N7O2.ClH/c1-28-8-7-14(24-21(29)25-15-4-6-19(30-2)23-12-15)10-18(28)20-26-16-5-3-13(11-22)9-17(16)27-20;/h3-6,9,12,14,18H,7-8,10H2,1-2H3,(H,26,27)(H2,24,25,29);1H/t14-,18-;/m1./s1.
What are the key properties of 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride?
1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride has a molecular weight of 441.92 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride is sourced from PubChem (CID 67266581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).