N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H17F3N6 — CID 151513354

IUPACN-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(c2ncc(C(F)(F)F)[nH]2)c2ccccc21
InChIInChI=1S/C20H17F3N6/c1-29(19-13-6-7-24-17(13)26-10-27-19)15-8-14(11-4-2-3-5-12(11)15)18-25-9-16(28-18)20(21,22)23/h2-7,9-10,14-15H,8H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyPSYFPVUPYXIMSZ-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.41
Rot. Bonds3

About N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 151513354) has the molecular formula C20H17F3N6 and a molecular weight of 398.39 g/mol. Its IUPAC name is N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID151513354
Molecular FormulaC20H17F3N6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC NameN-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(c2ncc(C(F)(F)F)[nH]2)c2ccccc21
InChIInChI=1S/C20H17F3N6/c1-29(19-13-6-7-24-17(13)26-10-27-19)15-8-14(11-4-2-3-5-12(11)15)18-25-9-16(28-18)20(21,22)23/h2-7,9-10,14-15H,8H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyPSYFPVUPYXIMSZ-UHFFFAOYSA-N
XLogP4.41
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 151513354) is N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(c2ncc(C(F)(F)F)[nH]2)c2ccccc21.
What is the InChIKey of N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PSYFPVUPYXIMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6/c1-29(19-13-6-7-24-17(13)26-10-27-19)15-8-14(11-4-2-3-5-12(11)15)18-25-9-16(28-18)20(21,22)23/h2-7,9-10,14-15H,8H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 398.39 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 151513354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).