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

C23H22F3N5 — CID 4750329

IUPACN',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N5/c1-30(2)12-11-27-21-20-19(16-7-4-3-5-8-16)14-31(22(20)29-15-28-21)18-10-6-9-17(13-18)23(24,25)26/h3-10,13-15H,11-12H2,1-2H3,(H,27,28,29)
InChIKeyQIWVGQNMSUPDMA-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.08
Rot. Bonds6

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

N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 4750329) has the molecular formula C23H22F3N5 and a molecular weight of 425.46 g/mol. Its IUPAC name is N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID4750329
Molecular FormulaC23H22F3N5
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC NameN',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N5/c1-30(2)12-11-27-21-20-19(16-7-4-3-5-8-16)14-31(22(20)29-15-28-21)18-10-6-9-17(13-18)23(24,25)26/h3-10,13-15H,11-12H2,1-2H3,(H,27,28,29)
InChIKeyQIWVGQNMSUPDMA-UHFFFAOYSA-N
XLogP5.08
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 4172529
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
N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 4661086
N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 4750323
N-benzyl-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3523813
N-(2,2-dimethoxyethyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4125132
1-[[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 4048400
N-(2-methoxyethyl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4053205
N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 5067370
7-(4-fluorophenyl)-N-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3375228
N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4558589
5-(4-fluorophenyl)-N-(2-methoxyethyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46240544

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine (CID 4750329) is N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine is CN(C)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is QIWVGQNMSUPDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5/c1-30(2)12-11-27-21-20-19(16-7-4-3-5-8-16)14-31(22(20)29-15-28-21)18-10-6-9-17(13-18)23(24,25)26/h3-10,13-15H,11-12H2,1-2H3,(H,27,28,29).
What are the key properties of N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 425.46 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 4750329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).