4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine

C22H22N6O3 — CID 118067194

IUPAC4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(C)c1ccc(Nc2nc(Oc3cccc([N+](=O)[O-])c3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C22H22N6O3/c1-3-13-27(2)16-9-7-15(8-10-16)24-22-25-20-19(11-12-23-20)21(26-22)31-18-6-4-5-17(14-18)28(29)30/h4-12,14H,3,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyFRZAPPUMAOQLKT-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.25
Rot. Bonds8

About 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine

4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine (PubChem CID 118067194) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine
PubChem CID118067194
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(C)c1ccc(Nc2nc(Oc3cccc([N+](=O)[O-])c3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C22H22N6O3/c1-3-13-27(2)16-9-7-15(8-10-16)24-22-25-20-19(11-12-23-20)21(26-22)31-18-6-4-5-17(14-18)28(29)30/h4-12,14H,3,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyFRZAPPUMAOQLKT-UHFFFAOYSA-N
XLogP5.25
TPSA109.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine (CID 118067194) is 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine is CCCN(C)c1ccc(Nc2nc(Oc3cccc([N+](=O)[O-])c3)c3cc[nH]c3n2)cc1.
What is the InChIKey of 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine?
The InChIKey is FRZAPPUMAOQLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-3-13-27(2)16-9-7-15(8-10-16)24-22-25-20-19(11-12-23-20)21(26-22)31-18-6-4-5-17(14-18)28(29)30/h4-12,14H,3,13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine?
4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine has a molecular weight of 418.46 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 118067194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).