5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide

C28H35FN6O3 — CID 149188888

IUPAC5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide
SMILESCCOCCOCCCCC(=O)N[C@H]1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C28H35FN6O3/c1-2-37-12-13-38-11-4-3-8-25(36)33-21-6-5-7-22(15-21)35-10-9-19-16-30-27(34-28(19)35)24-18-32-26-23(24)14-20(29)17-31-26/h9-10,14,16-18,21-22H,2-8,11-13,15H2,1H3,(H,31,32)(H,33,36)/t21-,22?/m0/s1
InChIKeyXCKTUMKKEXTEDO-HMTLIYDFSA-N
MW522.63 g/mol
LogP4.94
Rot. Bonds12

About 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide

5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide (PubChem CID 149188888) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide.

Molecular Properties

Compound Name5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide
PubChem CID149188888
Molecular FormulaC28H35FN6O3
Molecular Weight522.63 g/mol
Exact Mass522.28
IUPAC Name5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide
SMILESCCOCCOCCCCC(=O)N[C@H]1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C28H35FN6O3/c1-2-37-12-13-38-11-4-3-8-25(36)33-21-6-5-7-22(15-21)35-10-9-19-16-30-27(34-28(19)35)24-18-32-26-23(24)14-20(29)17-31-26/h9-10,14,16-18,21-22H,2-8,11-13,15H2,1H3,(H,31,32)(H,33,36)/t21-,22?/m0/s1
InChIKeyXCKTUMKKEXTEDO-HMTLIYDFSA-N
XLogP4.94
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
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 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide?
The IUPAC name of 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide (CID 149188888) is 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide.
What is the SMILES notation for 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide?
The canonical SMILES for 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide is CCOCCOCCCCC(=O)N[C@H]1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.
What is the InChIKey of 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide?
The InChIKey is XCKTUMKKEXTEDO-HMTLIYDFSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-2-37-12-13-38-11-4-3-8-25(36)33-21-6-5-7-22(15-21)35-10-9-19-16-30-27(34-28(19)35)24-18-32-26-23(24)14-20(29)17-31-26/h9-10,14,16-18,21-22H,2-8,11-13,15H2,1H3,(H,31,32)(H,33,36)/t21-,22?/m0/s1.
What are the key properties of 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide?
5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide has a molecular weight of 522.63 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide is sourced from PubChem (CID 149188888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).