4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

C27H28F2N8O2 — CID 166477692

IUPAC4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCCN(CCN(C)C)c1cc(F)c(Nc2nc(-c3cn(C)c4cccc(F)c34)c3cc[nH]c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H28F2N8O2/c1-5-36(12-11-34(2)3)22-13-19(29)20(14-23(22)37(38)39)31-27-32-25(16-9-10-30-26(16)33-27)17-15-35(4)21-8-6-7-18(28)24(17)21/h6-10,13-15H,5,11-12H2,1-4H3,(H2,30,31,32,33)
InChIKeyPTYNZJGFCOLWKO-UHFFFAOYSA-N
MW534.57 g/mol
LogP5.43
Rot. Bonds9

About 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 166477692) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
PubChem CID166477692
Molecular FormulaC27H28F2N8O2
Molecular Weight534.57 g/mol
Exact Mass534.23
IUPAC Name4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCCN(CCN(C)C)c1cc(F)c(Nc2nc(-c3cn(C)c4cccc(F)c34)c3cc[nH]c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H28F2N8O2/c1-5-36(12-11-34(2)3)22-13-19(29)20(14-23(22)37(38)39)31-27-32-25(16-9-10-30-26(16)33-27)17-15-35(4)21-8-6-7-18(28)24(17)21/h6-10,13-15H,5,11-12H2,1-4H3,(H2,30,31,32,33)
InChIKeyPTYNZJGFCOLWKO-UHFFFAOYSA-N
XLogP5.43
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 55.43
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 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 166477692) is 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is CCN(CCN(C)C)c1cc(F)c(Nc2nc(-c3cn(C)c4cccc(F)c34)c3cc[nH]c3n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The InChIKey is PTYNZJGFCOLWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c1-5-36(12-11-34(2)3)22-13-19(29)20(14-23(22)37(38)39)31-27-32-25(16-9-10-30-26(16)33-27)17-15-35(4)21-8-6-7-18(28)24(17)21/h6-10,13-15H,5,11-12H2,1-4H3,(H2,30,31,32,33).
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 534.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-4-N-ethyl-2-fluoro-1-N-[4-(4-fluoro-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 166477692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).