N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine

C26H24ClN5O — CID 51064985

IUPACN'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C26H24ClN5O/c1-31(2)22(23-9-6-14-33-23)15-28-25-24-21(18-7-4-3-5-8-18)16-32(26(24)30-17-29-25)20-12-10-19(27)11-13-20/h3-14,16-17,22H,15H2,1-2H3,(H,28,29,30)
InChIKeyOQOAWOZDYJYZPC-UHFFFAOYSA-N
MW457.97 g/mol
LogP6.05
Rot. Bonds7

About N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine

N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine (PubChem CID 51064985) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
PubChem CID51064985
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC NameN'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C26H24ClN5O/c1-31(2)22(23-9-6-14-33-23)15-28-25-24-21(18-7-4-3-5-8-18)16-32(26(24)30-17-29-25)20-12-10-19(27)11-13-20/h3-14,16-17,22H,15H2,1-2H3,(H,28,29,30)
InChIKeyOQOAWOZDYJYZPC-UHFFFAOYSA-N
XLogP6.05
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.97
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine (CID 51064985) is N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine is CN(C)C(CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccco1.
What is the InChIKey of N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is OQOAWOZDYJYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-31(2)22(23-9-6-14-33-23)15-28-25-24-21(18-7-4-3-5-8-18)16-32(26(24)30-17-29-25)20-12-10-19(27)11-13-20/h3-14,16-17,22H,15H2,1-2H3,(H,28,29,30).
What are the key properties of N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine?
N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 457.97 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 51064985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).