1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea

C31H31FN8O3 — CID 11664274

IUPAC1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(OCC4CN(Cc5ccccc5)CCO4)nc3)cc2[nH]1
InChIInChI=1S/C31H31FN8O3/c1-2-33-30(41)39-29-37-26-14-21(13-24(28(26)38-29)27-25(32)9-6-10-34-27)22-15-35-31(36-16-22)43-19-23-18-40(11-12-42-23)17-20-7-4-3-5-8-20/h3-10,13-16,23H,2,11-12,17-19H2,1H3,(H3,33,37,38,39,41)
InChIKeyHXFJWPIUOMPCDS-UHFFFAOYSA-N
MW582.64 g/mol
LogP4.64
Rot. Bonds9

About 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 11664274) has the molecular formula C31H31FN8O3 and a molecular weight of 582.64 g/mol. Its IUPAC name is 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID11664274
Molecular FormulaC31H31FN8O3
Molecular Weight582.64 g/mol
Exact Mass582.25
IUPAC Name1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(OCC4CN(Cc5ccccc5)CCO4)nc3)cc2[nH]1
InChIInChI=1S/C31H31FN8O3/c1-2-33-30(41)39-29-37-26-14-21(13-24(28(26)38-29)27-25(32)9-6-10-34-27)22-15-35-31(36-16-22)43-19-23-18-40(11-12-42-23)17-20-7-4-3-5-8-20/h3-10,13-16,23H,2,11-12,17-19H2,1H3,(H3,33,37,38,39,41)
InChIKeyHXFJWPIUOMPCDS-UHFFFAOYSA-N
XLogP4.64
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea (CID 11664274) is 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(OCC4CN(Cc5ccccc5)CCO4)nc3)cc2[nH]1.
What is the InChIKey of 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is HXFJWPIUOMPCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O3/c1-2-33-30(41)39-29-37-26-14-21(13-24(28(26)38-29)27-25(32)9-6-10-34-27)22-15-35-31(36-16-22)43-19-23-18-40(11-12-42-23)17-20-7-4-3-5-8-20/h3-10,13-16,23H,2,11-12,17-19H2,1H3,(H3,33,37,38,39,41).
What are the key properties of 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 582.64 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 11664274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).