N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

C21H26N6O2 — CID 91276048

IUPACN-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(C=NOC(C)(C)C)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H26N6O2/c1-15(28)22-10-11-27(20-18-8-9-23-19(18)24-14-25-20)17-7-5-6-16(12-17)13-26-29-21(2,3)4/h5-9,12-14H,10-11H2,1-4H3,(H,22,28)(H,23,24,25)
InChIKeyWWRLNQQKLLFUNC-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.38
Rot. Bonds7

About N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (PubChem CID 91276048) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
PubChem CID91276048
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(C=NOC(C)(C)C)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H26N6O2/c1-15(28)22-10-11-27(20-18-8-9-23-19(18)24-14-25-20)17-7-5-6-16(12-17)13-26-29-21(2,3)4/h5-9,12-14H,10-11H2,1-4H3,(H,22,28)(H,23,24,25)
InChIKeyWWRLNQQKLLFUNC-UHFFFAOYSA-N
XLogP3.38
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The IUPAC name of N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (CID 91276048) is N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is CC(=O)NCCN(c1cccc(C=NOC(C)(C)C)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The InChIKey is WWRLNQQKLLFUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15(28)22-10-11-27(20-18-8-9-23-19(18)24-14-25-20)17-7-5-6-16(12-17)13-26-29-21(2,3)4/h5-9,12-14H,10-11H2,1-4H3,(H,22,28)(H,23,24,25).
What are the key properties of N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide has a molecular weight of 394.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2-methylpropan-2-yl)oxyiminomethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is sourced from PubChem (CID 91276048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).