1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea

C28H36FN7O4 — CID 135368461

IUPAC1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea
SMILESCCOCCOCCOCCNC(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C28H36FN7O4/c1-2-38-10-11-40-13-12-39-9-7-30-28(37)34-21-4-3-5-22(15-21)36-8-6-19-16-31-26(35-27(19)36)24-18-33-25-23(24)14-20(29)17-32-25/h6,8,14,16-18,21-22H,2-5,7,9-13,15H2,1H3,(H,32,33)(H2,30,34,37)/t21-,22+/m1/s1
InChIKeyOQNPSIXTYQDYCB-YADHBBJMSA-N
MW553.64 g/mol
LogP3.97
Rot. Bonds13

About 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea

1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea (PubChem CID 135368461) has the molecular formula C28H36FN7O4 and a molecular weight of 553.64 g/mol. Its IUPAC name is 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea.

Molecular Properties

Compound Name1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea
PubChem CID135368461
Molecular FormulaC28H36FN7O4
Molecular Weight553.64 g/mol
Exact Mass553.28
IUPAC Name1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea
SMILESCCOCCOCCOCCNC(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C28H36FN7O4/c1-2-38-10-11-40-13-12-39-9-7-30-28(37)34-21-4-3-5-22(15-21)36-8-6-19-16-31-26(35-27(19)36)24-18-33-25-23(24)14-20(29)17-32-25/h6,8,14,16-18,21-22H,2-5,7,9-13,15H2,1H3,(H,32,33)(H2,30,34,37)/t21-,22+/m1/s1
InChIKeyOQNPSIXTYQDYCB-YADHBBJMSA-N
XLogP3.97
TPSA128.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea?
The IUPAC name of 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea (CID 135368461) is 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea.
What is the SMILES notation for 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea?
The canonical SMILES for 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea is CCOCCOCCOCCNC(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.
What is the InChIKey of 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea?
The InChIKey is OQNPSIXTYQDYCB-YADHBBJMSA-N. The full InChI is InChI=1S/C28H36FN7O4/c1-2-38-10-11-40-13-12-39-9-7-30-28(37)34-21-4-3-5-22(15-21)36-8-6-19-16-31-26(35-27(19)36)24-18-33-25-23(24)14-20(29)17-32-25/h6,8,14,16-18,21-22H,2-5,7,9-13,15H2,1H3,(H,32,33)(H2,30,34,37)/t21-,22+/m1/s1.
What are the key properties of 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea?
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea has a molecular weight of 553.64 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea is sourced from PubChem (CID 135368461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).