1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea

C21H22N8O2 — CID 135909514

IUPAC1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30)
InChIKeyRAPHAQZUOBFENV-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.82
Rot. Bonds5

About 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea

1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea (PubChem CID 135909514) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea
PubChem CID135909514
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30)
InChIKeyRAPHAQZUOBFENV-UHFFFAOYSA-N
XLogP2.82
TPSA123.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea (CID 135909514) is 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea?
The InChIKey is RAPHAQZUOBFENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30).
What are the key properties of 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea?
1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea has a molecular weight of 418.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 135909514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).