N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine

C24H26FN5 — CID 4750323

IUPACN',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCCN(CC)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1
InChIInChI=1S/C24H26FN5/c1-3-29(4-2)15-14-26-23-22-21(18-8-6-5-7-9-18)16-30(24(22)28-17-27-23)20-12-10-19(25)11-13-20/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,26,27,28)
InChIKeyKMBZTMNYNYAGGZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.98
Rot. Bonds8

About N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine

N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 4750323) has the molecular formula C24H26FN5 and a molecular weight of 403.51 g/mol. Its IUPAC name is N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID4750323
Molecular FormulaC24H26FN5
Molecular Weight403.51 g/mol
Exact Mass403.22
IUPAC NameN',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCCN(CC)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1
InChIInChI=1S/C24H26FN5/c1-3-29(4-2)15-14-26-23-22-21(18-8-6-5-7-9-18)16-30(24(22)28-17-27-23)20-12-10-19(25)11-13-20/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,26,27,28)
InChIKeyKMBZTMNYNYAGGZ-UHFFFAOYSA-N
XLogP4.98
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine (CID 4750323) is N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine is CCN(CC)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1.
What is the InChIKey of N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is KMBZTMNYNYAGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5/c1-3-29(4-2)15-14-26-23-22-21(18-8-6-5-7-9-18)16-30(24(22)28-17-27-23)20-12-10-19(25)11-13-20/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,26,27,28).
What are the key properties of N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine?
N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 403.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 4750323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).