N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine

C23H19F4N5 — CID 162548998

IUPACN-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3c2CCN3)c2cc(F)ccc21
InChIInChI=1S/C23H19F4N5/c1-2-18-13-8-7-12(24)11-16(13)22(29-18)32-21-15-9-10-28-19(15)30-20(31-21)14-5-3-4-6-17(14)23(25,26)27/h3-8,11,18H,2,9-10H2,1H3,(H2,28,29,30,31,32)
InChIKeyVKEYKUGXYICQFA-UHFFFAOYSA-N
MW441.43 g/mol
LogP5.59
Rot. Bonds3

About N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162548998) has the molecular formula C23H19F4N5 and a molecular weight of 441.43 g/mol. Its IUPAC name is N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID162548998
Molecular FormulaC23H19F4N5
Molecular Weight441.43 g/mol
Exact Mass441.16
IUPAC NameN-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3c2CCN3)c2cc(F)ccc21
InChIInChI=1S/C23H19F4N5/c1-2-18-13-8-7-12(24)11-16(13)22(29-18)32-21-15-9-10-28-19(15)30-20(31-21)14-5-3-4-6-17(14)23(25,26)27/h3-8,11,18H,2,9-10H2,1H3,(H2,28,29,30,31,32)
InChIKeyVKEYKUGXYICQFA-UHFFFAOYSA-N
XLogP5.59
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 162548998) is N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine is CCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3c2CCN3)c2cc(F)ccc21.
What is the InChIKey of N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VKEYKUGXYICQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5/c1-2-18-13-8-7-12(24)11-16(13)22(29-18)32-21-15-9-10-28-19(15)30-20(31-21)14-5-3-4-6-17(14)23(25,26)27/h3-8,11,18H,2,9-10H2,1H3,(H2,28,29,30,31,32).
What are the key properties of N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 441.43 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162548998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).