1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea

C31H39N7O3 — CID 166629511

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea
SMILESCOc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCN(C)CC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C31H39N7O3/c1-37-14-11-24(12-15-37)38(31(39)34-20-23-6-8-26-27(17-23)36-21-35-26)25-7-9-28(29(19-25)40-2)41-16-4-3-5-22-10-13-33-30(32)18-22/h6-10,13,17-19,21,24H,3-5,11-12,14-16,20H2,1-2H3,(H2,32,33)(H,34,39)(H,35,36)
InChIKeyRAVPTEGGRHPKOR-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.76
Rot. Bonds11

About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea (PubChem CID 166629511) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea
PubChem CID166629511
Molecular FormulaC31H39N7O3
Molecular Weight557.70 g/mol
Exact Mass557.31
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea
SMILESCOc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCN(C)CC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C31H39N7O3/c1-37-14-11-24(12-15-37)38(31(39)34-20-23-6-8-26-27(17-23)36-21-35-26)25-7-9-28(29(19-25)40-2)41-16-4-3-5-22-10-13-33-30(32)18-22/h6-10,13,17-19,21,24H,3-5,11-12,14-16,20H2,1-2H3,(H2,32,33)(H,34,39)(H,35,36)
InChIKeyRAVPTEGGRHPKOR-UHFFFAOYSA-N
XLogP4.76
TPSA121.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea (CID 166629511) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea is COc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCN(C)CC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is RAVPTEGGRHPKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-37-14-11-24(12-15-37)38(31(39)34-20-23-6-8-26-27(17-23)36-21-35-26)25-7-9-28(29(19-25)40-2)41-16-4-3-5-22-10-13-33-30(32)18-22/h6-10,13,17-19,21,24H,3-5,11-12,14-16,20H2,1-2H3,(H2,32,33)(H,34,39)(H,35,36).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 557.70 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 166629511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).