N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide

C23H22N6O4 — CID 19597537

IUPACN-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1Oc1ccc(-c2cn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H22N6O4/c1-13(2)28-11-18(21-22(24)25-12-26-23(21)28)15-4-7-17(8-5-15)33-20-9-6-16(29(31)32)10-19(20)27-14(3)30/h4-13H,1-3H3,(H,27,30)(H2,24,25,26)
InChIKeyOMTRYQCTEWXIAE-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.92
Rot. Bonds6

About N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide

N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide (PubChem CID 19597537) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide
PubChem CID19597537
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC NameN-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1Oc1ccc(-c2cn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H22N6O4/c1-13(2)28-11-18(21-22(24)25-12-26-23(21)28)15-4-7-17(8-5-15)33-20-9-6-16(29(31)32)10-19(20)27-14(3)30/h4-13H,1-3H3,(H,27,30)(H2,24,25,26)
InChIKeyOMTRYQCTEWXIAE-UHFFFAOYSA-N
XLogP4.92
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide?
The IUPAC name of N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide (CID 19597537) is N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide.
What is the SMILES notation for N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide?
The canonical SMILES for N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide is CC(=O)Nc1cc([N+](=O)[O-])ccc1Oc1ccc(-c2cn(C(C)C)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide?
The InChIKey is OMTRYQCTEWXIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-13(2)28-11-18(21-22(24)25-12-26-23(21)28)15-4-7-17(8-5-15)33-20-9-6-16(29(31)32)10-19(20)27-14(3)30/h4-13H,1-3H3,(H,27,30)(H2,24,25,26).
What are the key properties of N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide?
N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide has a molecular weight of 446.47 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide is sourced from PubChem (CID 19597537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).