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

C21H27N7O3 — CID 135909515

IUPAC1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea
SMILESO=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CCOCC1
InChIInChI=1S/C21H27N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h1-2,11-12,15H,3-10,13H2,(H,22,27)(H,24,25)(H2,23,26,29)
InChIKeyFQVJSQJPMQVZKV-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.09
Rot. Bonds5

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

1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea (PubChem CID 135909515) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea
PubChem CID135909515
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea
SMILESO=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CCOCC1
InChIInChI=1S/C21H27N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h1-2,11-12,15H,3-10,13H2,(H,22,27)(H,24,25)(H2,23,26,29)
InChIKeyFQVJSQJPMQVZKV-UHFFFAOYSA-N
XLogP2.09
TPSA120.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.09
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-(oxan-4-yl)urea?
The IUPAC name of 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea (CID 135909515) is 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea is O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CCOCC1.
What is the InChIKey of 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea?
The InChIKey is FQVJSQJPMQVZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h1-2,11-12,15H,3-10,13H2,(H,22,27)(H,24,25)(H2,23,26,29).
What are the key properties of 1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea?
1-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea has a molecular weight of 425.49 g/mol, XLogP of 2.09, 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-(oxan-4-yl)urea is sourced from PubChem (CID 135909515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).