4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

C27H22F3N5 — CID 4198532

IUPAC4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H22F3N5/c1-34(2)21-13-11-20(12-14-21)33-25-24-23(18-7-4-3-5-8-18)16-35(26(24)32-17-31-25)22-10-6-9-19(15-22)27(28,29)30/h3-17H,1-2H3,(H,31,32,33)
InChIKeyMABYUGVYODFUAR-UHFFFAOYSA-N
MW473.50 g/mol
LogP6.92
Rot. Bonds5

About 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 4198532) has the molecular formula C27H22F3N5 and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID4198532
Molecular FormulaC27H22F3N5
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H22F3N5/c1-34(2)21-13-11-20(12-14-21)33-25-24-23(18-7-4-3-5-8-18)16-35(26(24)32-17-31-25)22-10-6-9-19(15-22)27(28,29)30/h3-17H,1-2H3,(H,31,32,33)
InChIKeyMABYUGVYODFUAR-UHFFFAOYSA-N
XLogP6.92
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (CID 4198532) is 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is CN(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is MABYUGVYODFUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5/c1-34(2)21-13-11-20(12-14-21)33-25-24-23(18-7-4-3-5-8-18)16-35(26(24)32-17-31-25)22-10-6-9-19(15-22)27(28,29)30/h3-17H,1-2H3,(H,31,32,33).
What are the key properties of 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 473.50 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 4198532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).